[springer series in chemical physics] reference data on atoms, molecules, and ions volume 31 ||...

4. Structure of Atomic Electron Shells

The systematics of electron quantum states in atoms is briefly reviewed along with the systematics of atomic terms and the filling-order of the electronic subshells. The normal electronic configurations and terms of atomic particles are presented, together with the Hartree-Fock and asymptotic parameters of valence electron wavefunctions and radial expectation values.

4.1 Electron Configurations and Ground-State Terms

States of Electrons in the Atom. Strictly speaking states of the combined system of electrons and nucleus, which form an atomic particle, can be regarded only as a whole. According to the approximate and most common model of an atomic particle, each electron moves in some effective centrally symmetric field produced by the nucleus and all the other electrons (or, as they put it, in a self-consistent field).

In the non-relativistic approximation the motion of an individual electron in the central field is completely characterized by the values of its orbital angular momentum 1= 0, 1,2, ... , by the projection of this momentum on some direction Iz = m = I, I - 1, ... , - I, and also by the energy (all momenta in quantum mechanics are measured in units of h = Planck constant/2n, which is omitted for brevity). There are commonly accepted symbols to denote electron states with different I-values, namely letters of the Latin alphabet:

Value of I (in units of h) o 1 2 3 4 5 6

Designation s p d f g h

The states of electrons with a given I are numbered in order of increasing energy by the principal quantum number n, which takes the values l + 1, I + 2 .... The states of individual electrons with different n and I are, usually, denoted by a symbol, which includes a digit indicating the value of n, and a letter indicating the value of I. If some of the electrons have the same values of n and I, their number is marked as a corresponding exponent. Thus, for

A. A. Radzig et al., Reference Data on Atoms, Molecules, and Ions© Springer-Verlag Berlin Heidelberg 1985

4.1 Electron Configurations and Ground-State Terms 53

example, the electron assembly in the ground-state lithium atom is denoted as follows:

two electrons being in the state with the principal quantum number 1 and zero orbital momentum while one electron is in the state with n = 2 and I = O. Similarly, outer electrons of the ground-state iron atom occupy the states

Fe (3d64s2) ,

where six electrons are in the state with n = 3 and I = 2, and the other two are in the state with n = 4 and I = O. The distribution of electrons in an atom according to states with different values of n and I is spoken of as the electron configuration.

Furthermore, each electron state in the central field is characterized by a definite parity, completely dependent on the orbital momentum I. Evenparity states correspond to even I and the respective electron wavefunction does not change on inversion transformation, and vice versa for odd I, i.e. the parity of a state with a given I is P = (-1 Y. Consequently, the state of a system of non-interacting electrons is even if the sum of the angular momenta of the electrons takes even values, so that P = (_1)1:1,. The classification of electron states by their parity is necessary to fix the selection rules for radiative transitions of atomic particles.

Finally, a particle should be ascribed an intrinsic angular momentum ("spin") s with a projection Sz on the chosen direction, which is not connected with its motion in space. For the electron, s = 112 and Sz = ± 112 (in units of h). As a result, a complete description of the electron state is provided by the four quantum numbers n, I, Iz and Sz. When nand 1 are specified, there are 2 (21 + 1) states of the electron with different values of the lz and s z quantum numbers (degeneracy of the nllevel). According to the Pauli exclusion principle only one electron can occupy the state with the given quantum numbers n, I, Iz, sz, and therefore not more than 2 (21 + 1) electrons in an atomic particle can have equal values of n and I. The electrons with the same values of nand 1 are called equivalent and together they form either a filled (closed) or an unfilled (unclosed) shell of a given type. Thus, a closed s shell has 2 electrons, p - 6 electrons, d - 10 electrons, f - 14 electrons and so on. One can also use a terminology, according to which electrons with the principal quantum numbers n = 1,2,3,4,5,6 ... are spoken of as electrons of the K, L, M, N, 0, P ... shells, respectively, so that a K shell may contain 2 electrons (ls2), L - 8 electrons (2i2 p6), M -18 electrons (3s23p63dlO), N - 32 electrons (4 S2 4 p6 4 dlO 4l4), etc.

Consideration of relativistic effects results in the electron energy also depending on the mutual orientation of its angular momenta I and s, which are not separately conserved. As a consequence, each energy level of an nl

54 4. Structure of Atomic Electron Shells

electron must be characterized by the value of the total electronic angular momentum j = I ± 1/2 (fine-structure splitting of levels), which is marked as a subscript to the right of the spectroscopic designation of I, e.g. np1I2 or nds12 and so on. The (2j + 1) states are referred to the electron energy level nlj and differ from one another in the z component mj = lz + S z of the total angular momentum. The selection rule for the quantum number j has the representation -dj = 0, ± 1. The ensemble of lines connected with transitions between the fine-structure components of the levels nl and n'l' is called a multiplet (radiative transitions nlj ~ n'l'j').

Systematics of Energy Levels in Atomic Particles. Let us discuss the symbols adopted in spectroscopy, which denote the electron states of atoms and atomic ions. In the limit of the central field approximation, the energy level of an atomic particle is completely defined by stating the electron configuration {nl}. If non-central electrostatic interactions between electrons and the spin-orbit interaction are considered, the energy level nl1b n2/2" . will split into a number of sublevels. Practically, it is sufficient to systematize these sublevels on the basis of two limiting approaches; in this case, one of the above interactions is regarded as small compared to the other one. The experimental data show that passing from the beginning of the periodic table to the heavy elements is accompanied by a more or less continuous transition from the case when the electrostatic interaction between electrons exceeds the spin-orbit interaction (LS-coupling) to the reverse case (jj-coupling). However, the pure case of jj-coupling occurs rather seldom and intermediate coupling is of greater importance.

Taking into account only the Coulomb interaction of the electrons results in the splitting of a level belonging to a given electron configuration into a number of sublevels (terms). The latter are characterized by the quantum numbers of the total orbital angular momentum of the electrons L and the total spin of the electrons S. Possible values for Land S are determined using the general rules of addition of separate electron momenta Ii and Si and the Pauli principle. Values of the total orbital angular momentum L take the following symbols:

Values of L (in units of h) o 1 2 3 456 7 8

Designation s p D F G H I K L

The parity of the term LS is marked by the right superscript added to the L symbol (the superscript 0 indicates odd states; even states have no marking). If relativistic effects are taken into consideration, the LS term will split into a number of components (fine-structure splitting) corresponding to different values of the total angular momentum of the electrons J = L + S within the range


L + S, L + S -1,. '" IL - sl for given Land S.

To sum up, the energy levels of an atomic particle in this approximation are characterized by the values of L, S, J and parity, so that the full designation of a term has the form

where the multiplicity of a term (2 S + 1) is given by the left superscript (it marks the number of levels with different J for the LS term when L > S); the value of the total angular momentum J of the electrons is indicated as a right subscript. For example, the symbol 2Pf12 denotes an odd energy level, with L = 1, S = 1/2, J = 3/2; the quantum numbers L = 2, S = 2, J = 4 and positive parity describe the 5D4 level. Finally, it should be mentioned that in the framework of the LS-coupling scheme, each level with given values of L, S, J will remain degenerate with respect to the direction of the J vector; the multiplicity of this degeneracy is (2J + 1). Only (2L + 1)(2S + 1) states make up the LS term. They have different values of momentum projection on a given direction, and the sum ~J(2J + 1) = (2L + 1)(2S + 1), if we take all possible J values for particular LS. We may, thus, conclude that the spin-orbit interaction does not change the number of states for the LS term.

For the LS-coupling scheme the typical energy level grouping is when the distance between various terms of one electron configuration is much less than that between similar terms of different configurations. Also, the distance between adjacent terms exceeds considerably the difference in energy between fine-structure components of each of the terms (in fact, this provides for the condition that relativistic effects be comparatively small). It has been found empirically that for a given electron configuration, the term having the greatest possible value of S and the largest value of L (compatible with this S) possesses the lowest energy (Hund's rule).

In the jj-coupling scheme the spin-orbit interaction of the electrons exceeds considerably the electrostatic interaction between electrons (or more precisely, that part of the electrostatic energy which is dependent on the quantum numbers Land S) and one may speak of conservation of total electron momentum j, as the momenta I and s are not conserved separately. In addition, the state of each electron is set by four quantum numbers nljmj, where a given j has I = j ± 1/2. If we neglect the electrostatic interaction between electrons, the energy of each electron will depend only on the nlj values and eachj-state will have (2j + I)-fold degeneracy; the atomic energy level is defined by the set of quantum numbers ni1di for each electron. If we now take into account the electrostatic interaction between electrons, the energy level {nJdi} will split into a number of sublevels characterized by values of the total angular momentum J of the electron subsystem. Possible values of J can be found by addition of the momenta h to give the total momentum of an electron configuration, taking into consideration the Pauli


principle. The states with given values of the momenta jl> hand J are denoted as

so that Ih - hi :s::; J :s::; jl + h. For a given electron configuration the total number of levels with a definite value of J will be the same for the LScoupling and for the jj-coupling schemes.

Highly excited states of some atomic particles (particularly noble gas atoms, atomic chlorine, etc.) follow the intermediate jl-coupling scheme, when the spin-orbit interaction of the electrons in the atomic core exceeds the electrostatic interaction between a highly excited valence electron and the electrons of the atomic core. The atomic core may be characterized by the values of its orbital and spin momenta, and its coupling with the highly excited electron can be described in the framework of the jj-coupling scheme. Let the quantum numbers L, Sand j characterize the momenta of the electrons in the atomic core and let I characterize the angular momentum of the excited electron. If we consider the electrostatic interaction between the electron involved and the atomic core electrons, the state LSjl will also split into a number of sublevels; the value of the angular momentum quantum number K (j + I = K) is related to each of these sublevels. If the spin-orbit interaction of the excited electron is taken into consideration, each of the LSjlK levels splits into two components, which are ascribed the values of the total angular momentum J of the atomic electrons, J = K ± 1/2.

As a result, the energy level of the atomic particle is characterized by a set of quantum numbers LSjlKJ, which are written

2S + lLjnl [Kh ,

where n is the principal quantum number of the valence electron. For the jlcoupling scheme the typical energy level grouping is when the distance between the levels LSjlK and LSjlK' is much less than that between the LSjlK and L'S'j'IK levels relating to different states of atomic core, and much greater than the doublet splitting of the LSjlK level according to the quantum number J.

Electron Configurations and Terms of the Atomic Ground States. The ground state of an atomic particle is the state with the lowest possible energy. When we pass from one unexcited atom to the next, the charge of the nucleus Z increases by 1 and one more electron is added to the electron shell, which then takes the lowest of the unoccupied states allowed by the Pauli principle. As a whole the binding energy of the added electron changes non-monotonically as the atomic number of the element (Z) increases and the successive filling of the electron shells is disturbed by a peculiar competition between ns, nd and nf states. This is due to the characteristic features of d and f states, when the outer electron is located much closer to the nucleus than in sand p


states. As a result, the groups of electron states filled in succession can be shown as follows:

1s ... 2} 2 s 2 P .. . 8 electrons 3s3p ... 8

4s3d4p ... 18} 5s4d5p ... 18 electrons

6s4f5d6p ... 32 7 s6d5 f ... (?) electrons.

The elements with closed d and f shells (or not containing these shells at all) are called elements of the principal groups and all the elements whose d and f shells are being filled are called elements of the intermediate groups. In Tables 4.1, 2 the electron configurations and terms of the ground states of these elements are given. Table 4.2 presents the configurations of the outer electrons around the closed electron shells. The left subscript added to the symbol of an element specifies its atomic number in the periodic table, i.e. the nuclear charge Z.

The above information was taken from general manuals on non-relativistic quantum mechanics of atoms (e.g. [4.1.1,2]) and theories of atomic spectra [4.1.3].

References

4.1.1 L.D.Landau, E.M.Lifshitz: Quantum Mechanics (Non-Relativistic Theory), 3rd ed. (Pergamon, London 1977)

4.1.2 E.U.Condon, H.Odabasi: Atomic Structure (Cambridge University Press, Cambridge 1980)

4.1.3 I.I.Sobelman: Atomic Spectra and Radiative Transitions, Springer Ser. Chern. Phys., Vol. 1 (Springer, Berlin, Heidelberg, New York 1979)

Table 4.1. Normal electron configurations and terms of principal group elements

Principal quan- Electron shells being filled Closed tum number of electron electron ns ns2 s2np s2np2 slnp3 S2np4 S2npS slnp6 shells

2 3Li 4Be sB 6C 7N sO ~ lONe 1S2 3 uNa 12Mg 13Al 14Si ISP 16S 17Cl ISAr 2s22p6

4 1~ 20Ca 3sl3p6

4 29Cu ~n 31Ga 32Ge 33As 34Se 3SBr 36Kr 3dlO 5 37Rb 3SSr 4s24p6

S 47Ag 48Cd 4~n soSn SISb S2Te 531 54Xe 4tf° 6 ssCs sJ3a SslSp6 6 79Au BOHg SIT! 82Pb 83Bi 84PO gsAt 86Rn 4l4sdlO

7 87Fr 88Ra 6s26p6

Ground-state 2S1I2 ISO 2Pf12 3po 4S~12 3P2 2p~12 ISO term

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4.2 The Periodic Table

The features of electron structure and the physico-chemical properties of atoms related to them can be found in the periodic system of elements by D. I. Mendeleev. According to the method accepted at present all the elements occurring in nature are tabulated by horizontal rows into seven periods and by vertical columns into eight groups, some of the elements not fitting into this classification (nCo, 2sNi, 4SRh, 46Pd, 77Ir, 7SPt, lanthanides, actinides). On the inside front cover one can see the resulting table of the elements, which specifies the symbol and the name of the element, its atomic number (Z) and atomic weight (or mass number of the most stable isotope), the designation of the outer electrons, their configuration and the first three ionization potentials of the atom in electronvolts [e V].

4.3 Parameters of Wavefunctions for Valence Electrons in Atoms, Positive and Negative Ions

Tables 4.3-5 consist of the parameters of the radial wavefunctions of the outer (valence) electrons in atomic particles (atoms, positive and negative ions) having a nuclear charge Z :$ 90. These functions are given in an analytical form and were obtained in the non-relativistic approximation by a series expansion on the basis set of atomic Slater orbitals [4.3.1, 2],

cp (nlm) = L CiXn,lm (r, (), cj» , i

Rn,l(r) = [(2ni)W1l2 (2 ~Jn, + 112 rn, -1 exp (-~ir)

= Nirn,-1exp (-~ir) .

Here, nlm are the quantum numbers of the electron, Y1m ((), cj» is a normalized spherical function, and the radial parts of the cp and X functions are normalized to unity with the weight function r2. The coefficients Ci> ~i' Ni characterize the radial distribution of electron density. Tables 4.3-5 also include the calculated values of the means of powers of the distance between the valence electron and the nucleus (or radial expectation values):

00

(ra ) =fra lcpI2r2dr, o

where a = - 1, 1, 2, as well as the asymptotic parameters A and y of the valence electron wavefunctions. These two parameters define the wavefunction amplitude in the range of distances r from the nucleus which are rela-

4.3 Parameters of Wavefunctions for Valence Electrons 61

tively large compared to the average size of atomic particles. The specified parameters characterize the solution of the one-electron .SchrOdinger equation in the asymptotic region at ry ~ 1, where (-';/2) is the ionization potential of an atomic particle (in a.u.):

-t V~cp + [I (I + 1)/r2 - Zc/r] cp = - (y/2) cp (nllr) , r ~ 00 ,

where Zc is the charge of the atomic core, equal to 0, 1 and 2 for the negative ion, atom and singly charged positive ion, respectively. The solution of this equation has the form

lim cp(nllr) = A,zcy-l_l exp(-ry)[l- :c.z (Zc -1) ry~l 2,t y

+ 1(1 + 1) + 0 (l.)] 2ry r2'

where the asymptotic parameter A is found by matching the above solution with the self-consistent field wavefunction of the valence electron for asymptotic distances [4.3.3].

The errors in the values of electronic wavefunction parameters in atomic particles included in Tables 4.3-5 are either specified or have been taken into consideration when rounding off the significant figures, so that they are within the range ± 1 for the last digit given.

References

4.3.1 E.Clementi, C.Roetti: At. Data Nucl. Data Tables 14, 177 (1974) 4.3.2 A.D.McLean, R.S.McLean: At. Data Nucl. Data Tables 26, 197 (1981) 4.3.3 A.V.Evseev, A.A.Radzig, B.M.Smirnov: Opt. Spectrosc. 44, 833 (1978)


Table 4.3. Hartree-Fock and asymptotic parameters of valence( electron wavefunctions for neutral atoms [a. u.]

Z = 2, Helium - He eSo) , cp (Is) Z = 5, Boron - B fp\'a) , cp (2p)

X-basis set ~i Ci Ni x-basis set ~i Ci Ni n;l nil

Is 1.4171 0.7684 3.374 2p 0.8748 0.5362 0.8265 Is 2.3768 0.2235 7.329 2p 1.3699 0.4034 2.536 Is 4.3963 0.0408 18.44 2p 2.3226 0.1165 9.493 Is 6.5270 -0.0099 33.35 2p 5.5948 0.0082 85.49 Is 7.9425 0.0023 44.77

(r) = 0.927; (r2) = 1.185; (r) = 2.205; (r2) = 6.146; A = 2.87 (A); r = 1.344 A = 0.88 (C); r = 0.781

Z = 3, Lithium - Li eSII2), cp (2s) Z = 6, Carbon- CCPo), cp(2p)

x-basis set ~i Ci Ni X-basis set ~i Ci Ni nil nil

Is 2.4767 -0.1463 7.796 2p 0.9807 0.2824 1.100 Is 4.6987 -0.0152 20.37 2p 1.4436 0.5470 2.891 2s 0.3835 0.0038 0.1052 2p 2.6005 0.2320 12.59 2s 0.6606 0.9805 0.4095 2p 6.5100 0.0103 124.9 2s 1.07 0.1097 1.3675 2s 1.632 -0.1102 3.929

(r) = 3.874; (r2) = 17.74; (r) = 1.743; (r2) = 3.890; A = 0.82 (B); r = 0.630 A = 1.30 (C); r = 0.910

Z = 4, Beryllium - Be eSo) , cp (2s) Z = 7, Nitrogen - N (48"312)' cp (2p)

x-basis set ~i Ci Ni X-basis set ~i Ci Ni n;l nil

Is 3.4712 -0.1709 12.93 2p 1.1607 0.2664 1.676 1s 6.3686 -0.0146 32.14 2p 1.7047 0.5232 4.381 2s 0.778 0.2119 0.6169 2p 3.0394 0.2735 18.60 2s 0.9407 0.6250 0.9910 2p 7.1748 0.0129 159.2 2s 1.4873 0.2666 3.115 2s 2.718 -0.0992 14.07

(r) = 2.649: (,z) = 8.426; (r) = 1.447; (r2) = 2.707; A = 1.62 (B); r = 0.828 A = 1.5 (C); r = 1.034


Table 4.3 (continued)

Z = 8, Oxygen - 0 ep2) , qJ (2p) Z = 11, Sodium - Na eSuz), qJ (3s)

x-basis set qi Ci Ni x-basis set qi Ci Ni nil nil

2p 1.1439 0.1692 1.616 2s 3.8593 -0.1183 33.79 2p 1.8173 0.5797 5.141 2s 2.3943 -0.0662 10.24 2p 3.4499 0.3235 25.53 3s 1.2528 0.2794 0.9279 2p 7.5648 0.0166 181.7 38 0.7461 0.7814 0.1512

(r) = 1.239; (r2) = 2.001; (r) = 4.209; (r2) = 20.70; A = 1.3 (C); Y = 1.00 A = 0.74 (B); y = 0.615

Z = 9, Fluorine - Fep~/2)' qJ (2p) Z = 12, Magnesium - Mg e So), qJ (3s)

X-basis set qi Ci Ni x-basis set qi Ci Ni nil nil

2p 1.2657 0.1783 2.081 2s 4.4051 -0.1323 47.03 2p 2.0580 0.5619 7.016 2s 2.9954 -0.1127 17.93 2p 3.9285 0.3366 35.32 3s 1.4723 0.4724 1.633 2p 8.2041 0.0190 222.6 3s 0.8917 0.6101 0.2823

(r) = 1.085; (r2) = 1.544; (r) = 3.253; (r2) = 12.42; A = 1.59 (c); Y = 1.132 A = 1.32 (B); Y = 0.750

Z = 10, Neon - NeeSo), qJ(2p) Z = 13, Aluminium - AI ePi'/2) , qJ(3p)

x-basis set qi Ci Ni x-basis set qi Ci Ni nil nil

2p 1.4521 0.2180 2.934 2p 7.2078 -0.0448 161.1 2p 2.3817 0.5334 10.11 2p 3.6541 -0.1498 29.47 2p 4.4849 0.3293 49.19 3p 1.6828 0.2679 2.606 2p 9.1346 0.0187 291.2 3p 0.9138 0.8038 0.3076

(lIr) = 1.435; (r) = 0.965; (r2) = 1.228; (r) = 3.434; (,z) = 14.01; A = 1.75 (c); y = 1.259 A = 0.61 (c); y = 0.663



Z = 14, Silicon - Si epo) , rp (3p)

X-basis set ~j Cj N j

n;l

2p 7.9691 0.0508 207.0 2p 4.1376 0.1774 40.21 3p 1.8190 -0.4216 3.422 3p 1.0646 -0.6577 0.5249

(r) = 2.788; (r2) = 9.254; A = 1.10 (C); r = 0.774

Z = 15, Phosphorus - peS~I2)' rp(3p)

x-basis set q;j Cj

njl

2p 8.7449 0.0526 2p 4.6304 0.2012 3p 2.0645 -0.4908 3p 1.2267 -0.5940

(r) = 2.369; (r2) = 6.694; A = 1.65 (c); r = 0.878

Z = 16, Sulfur -Sep2), rp(3p)

x-basis set ~j Cj

n;l

2p 9.5125 -0.0524 2p 5.1205 -0.2201 3p 2.3379 0.5377 3p 1.3333 0.5615

(r) = 2.069; (r2) = 5.116; A = 1.11 (C); r = 0.873

N j

261.1 53.28 5.331 0.8620

N j

322.3 68.51 8.239 1.154

Z = 17, Chlorine - Clep~I2)' rp(3p)

x-basis set ~j Cj N j

n;l

2p 10.29 -0.0514 392.0 2p 5.6130 -0.2377 86.19 3p 2.6242 0.5554 12.34 3p 1.4746 0.5519 1.642

(r) = 1.842; (r2) = 4.059; A = 1.78 (C); r = 0.976

Z = 18, Argon- AreSo), rp(3p)


njl

2p 11.07 -0.0494 470.8 2p 6.1066 -0.2514 106.4 3p 2.9034 0.5696 17.58 3p 1.6226 0.5431 2.294

(1/r) = 0.814; (r) = 1.663; (r) = 3.311; A = 2.11 (B); r = 1.076

Z = 19, Potassium - KeSta), rp(4s)

x-basis set ~j Cj Nj

n;l

2s 8.5026 -0.0140 243.4 2s 6.7454 0.1097 136.5 3s 3.4800 -0.1555 33.15 3s 2.3268 -0.0788 8.102 4s 1.2053 0.4058 0.2611 4s 0.7277 0.6757 0.0270

(r) = 5.244; (r2) = 31.54; A = 0.52 (C); r = 0.565



Z = 20, Calcium - CaeSo), cp(4s) Z = 23, Vanadium - V (4P3n) , cp (4s)

x-basis set ~i Ci Ni x-basis set ~i Ci Ni nil n;l

2s 9.3003 -0.0212 304.6 2s 8.7282 0.1487 259.9 2s 7.2676 0.1465 164.4 3s 4.3956 -0.2309 75.08 3s 3.6997 -0.2091 41.07 3s 2.9401 -0.054 18.37 3s 2.5701 -0.0965 11.48 4s 1.6973 0.5133 1.219 4s 1.4341 0.5179 0.5709 4s 0.9828 0.5919 0.1042 4s 0.8667 0.5836 0.0592

(r) = 4.218; (r2) = 20.45; (r) = 3.607; (r2) = 15.07; A = 0.95 (C); y = 0.670 A = 1.18 (B); y = 0.704

Z = 21, Scandium - SceD312), cp(4s) Z = 24, Chromium - CrCS3), cp(4s)

x-basis set ~i Ci Ni x-basis set ~i Ci Ni n;l n;l

2s 7.7646 0.1508 194.0 2s 9.1541 0.1458 292.8 3s 3.9271 -0.2234 50.61 3s 4.7273 -0.2023 96.84 3s 2.7006 -0.0792 13.65 3s 3.1374 -0.0524 23.07 4s 1.5384 0.5172 0.7829 4s 1.7444 0.4536 1.378 4s 0.9141 0.5870 0.0752 4s 0.9623 0.6545 0.0948

(r) = 3.96; (r2) = 18.07; (lIr) = 0.329; (r) = 3.843; (r2) = 17.21; A = 1.11 (C); y = 0.693 A = 1.13 (B); y = 0.705

Z = 22, Titanium - Ti ep2) , cp (4s) Z = 25, Manganese-Mn(6Ssn), cp(4s)

x-basis set ~i Ci Ni x-basis set ~i Ci Ni n;l nil

2s 8.2522 0.1495 225.9 2s 9.6693 0.1498 335.7 3s 4.1466 -0.2320 61.22 3s 4.9405 -0.2181 113.0 3s 2.7991 -0.0615 15.47 3s 3.2909 -0.0513 27.26 4s 1.6185 0.5172 0.9838 4s 1.8449 0.5046 1.773 4s 0.9489 0.5874 0.0890 4s 1.0441 0.6024 0.1368

(r) = 3.766; (r2) = 16.39; (r) = 3.349; (r2) = 13.05; A = 1.16 (C); y = 0.708 A = 1.31 (C); y = 0.739



Z = 26, Iron - Fe CD4) , q; (4s) Z = 29, Copper-CUeSll2), q;(4s)

x-basis set ~i Ci Ni x-basis set ~i Ci Ni nil nil

2s 10.131 0.1509 377.2 2s 11.45 0.1308 512.2 3s 5.2166 -0.2138 136.7 3s 6.1933 -0.1533 249.3 3s 3.4762 -0.0510 33.02 3s 4.0847 -0.0422 58.08 4s 1.9252 0.5016 2.148 4s 2.0076 0.4143 2.594 4s 1.0774 0.6071 0.1576 4s 1.0368 0.6983 0.1326

(r) = 3.242; (r2) = 12.25; (l/r) = 0.382; (r) = 3.331; (r2) = 13.08; A = 1.40 (c); r = 0.762 A = 1.29 (A); r = 0.754

Z = 27, Cobalt - Co eF912) , q; (4s) Z = 30, Zinc - Zn eSo) , q; (4s)

x-basis set ~i Ci Ni x-basis set ~i C; N; nil nil

2s 10.589 0.1518 421.3 2s 11.91 0.1550 564.9 3s 5.5025 -0.2074 164.8 3s 6.4259 -0.1848 283.6 3s 3.6714 -0.0521 39.98 3s 4.2954 -0.0608 69.26 4s 2.0014 0.4976 2.558 4s 2.2212 0.4843 4.088 4s 1.1084 0.6125 0.1791 4s 1.1951 0.6304 0.2513

(r) = 3.144; (r2) = 11.55; (r) = 2.898; (r2) = 9.869; A = 1.42 (B); r = 0.760 A = 1.69 (C); r = 0.831

Z = 28, Nickel- Ni CF4), q; (4s) Z = 31, Gallium- GaeP~n), q;(4p)

x-basis set ~i Ci N; X-basis set ~i C; N; n;l nil

2s 11.05 0.1529 468.3 3p 6.5222 -0.1261 298.8 3s 5.7963 -0.2005 197.7 3p 4.0381 -0.0571 55.79 3s 3.8721 -0.0542 48.17 4p 2.0596 0.4061 2.910 4s 2.0771 0.4929 3.023 4p 1.0709 0.7055 0.1534 4s 1.1389 0.6188 0.2023

(r) = 3.055; (r2) = 10.93; (r) = 3.424; (r2) = 13.90; A = 1.42 (A); r = 0.749 A = 0.60 (C); r = 0.664



Z = 32, Germanium - GeCPo), 1p(4p) Z = 35, Bromine - Brep~fl)' 1p(4p)

x-basis set f:i Ci Ni x-basis set f:i Ci Ni nil nil

3p 6.7820 -0.1557 342.5 3p 7.6018 -0.2134 510.7 3p 4.2606 -0.0736 67.31 3p 5.0178 -0.1076 119.3 4p 2.2886 0.4669 4.677 4p 2.9199 0.5821 14.00 4p 1.2516 0.6437 0.3094 4p 1.6241 0.5472 0.9993

(r) = 2.904; (r2) = 9.951; (r) = 2.112; (r2) = 5.224; A = 1.29 (C); r = 0.762 A = 1.83 (B); r = 0.932

Z = 33, Arsenic - As eS'jfl), Ip (4p) Z = 36, Krypton-KreSo), 1p(4p)

x-basis set f:i Ci Ni x-basis set f:i Ci Ni nil nil

3p 7.0563 -0.1785 393.5 3p 7.9359 -0.2192 593.7 3p 4.5083 -0.0871 82.03 3p 5.3714 -0.1237 151.4 4p 2.4974 0.5156 6.928 4p 3.1274 0.6039 19.06 4p 1.4078 0.5960 0.5252 4p 1.7460 0.5302 1.384

(r) = 2.561; (r) = 7.716; (lIr) = 0.669; (r) = 1.952; A = 1.58 (C); r = 0.850 (r2) = 4.455; A = 2.22 (B); r = 1.014

Z = 34, Selenium - Se CP2) , Ip (4p) Z = 37, Rubidium - Rb eSIfl) , Ip (5s)

x-basis set f:i Ci Ni x-basis set f:i Ci Ni n;l nil

3p 7.2781 -0.2015 438.5 3s 9.3132 0.0245 1039 3p 4.6810 -0.0934 93.57 3s 6.7684 0.0884 340.1 4p 2.7150 0.5509 10.09 4s 3.8861 -0.1667 50.66 4p 1.5114 0.5721 0.7229 4s 2.5250 -0.0739 7.278

5s 1.3802 0.4481 0.1398 5s 0.804 0.6557 0.0072

(r) = 2.309; (r2) = 6.256; (r) = 5.632; (r2) = 36.18; A = 1.52 (c); r = 0.847 A = 0,48 (C); r = 0.554



Z = 38, Strontium - SreSo), cp (5s) Z = 41, Niobium - Nb (6Dvz) , cp (5s)

x-basis set ~i C; Ni x-basis set ~i Ci Ni nil nil

3s 9.603 0.0228 1157 3s 11.31 0.0148 2049 3s 7.1809 0.1242 418.4 3s 7.9335 0.1531 593.0 4s 4.1612 -0.1986 68.92 4s 4.6835 -0.2611 117.3 4s 2.8205 -0.1154 11.98 4s 3.1068 -0.0502 18.51 5s 1.6304 0.5087 0.3494 5s 1.8474 0.5507 0.6948 5s 0.9613 0.6091 0.0191 5s 1.0654 0.5668 0.0337

(r) = 4.633; (r2) = 24.50; (lIr) = 0.298; (r) = 4.207; (r2) = 20.37; A = 0.86 (C); y = 0.647 A = 1.16 (C); y = 0.711

Z = 39, Yttrium - yeD312), cp (5s) Z = 42, Molybdenum - Mo CS3) , cp (5s)


3s 10.28 0.0196 1468 3s 8.2694 0.1644 685.6 3s 7.4893 0.1383 484.7 4s 4.9249 -0.2615 147.1 4s 4.2802 -0.2364 78.25 4s 3.2627 -0.053 23.06 4s 2.9141 -0.0806 13.87 5s 1.9412 0.5478 0.9123 5s 1.7052 0.5500 0.4473 5s 1.1033 0.5749 0.0408 5s 0.9973 0.5686 0.0234

(r) = 4.300; (r2) = 21.14; (l/r) = 0.307; (r) = 4.079; (r2) = 19.19; A = 1.02 (C); y = 0.685 A = 1.23 (C); y = 0.722

Z = 40, Zirconium - Zr eF2) , cp (5s) Z = 43, Technetium - TC(6SS12), cp(5s)


3s 10.81 0.0144 1754 3s 8.8204 0.1750 859.3 3s 7.8217 0.1502 564.3 4s 5.0392 -0.2743 163.1 4s 4.4526 -0.2554 93.47 4s 3.4213 -0.0350 28.56 4s 3.0309 -0.0634 16.55 5s 2.0196 0.5546 1.134 5s 1.7957 0.5559 0.5945 5s 1.1471 0.5655 0.0505 5s 1.0428 0.5633 0.0299

(r) = 4.078; (r2) = 19.05; (r) = 3.650; (r2) = 15.34; A = 1.15 (C); y = 0.709 A = 1.28 (C); y = 0.736



Z = 44, Ruthenium - Ru CFs), q; (5s) Z = 47, Silver-AgeSII2), q;(5s)

X-basis set ~j Cj Nj X-basis set ~j Cj N j

njl njl

3s 8.9592 0.1704 907.6 3s 10.14 0.1654 1399 4s 5.3203 -0.2554 208.3 4s 5.8718 -0.2176 324.6 4s 3.5534 -0.0328 33.87 4s 3.9877 -0.0557 56.90 5s 2.0443 0.5238 1.213 5s 2.6640 0.2528 5.203 5s 1.1310 0.5997 0.0468 5s 1.6501 0.5102 0.3733

5s 1.0419 0.3948 0.0298

(1Ir) = 0.324; (r) = 3.877; (r2) = 17.42; (1Ir) = 0.344; (r) = 3.656; (r2) = 15.59; A = 1.22 (c); r = 0.736 A = 1.18 (C); r = 0.746

Z = 45, Rhodium - Rh (4F912) , q; (5s) Z = 48, Cadmium - Cd eSo) , q; (5s)

x-basis set ~j Cj Nj x-basis set ~j Cj Nj

n;l njl

3s 9.313 0.1722 1039 3s 10.48 0.1974 1568 4s 5.5376 -0.2468 249.4 4s 6.0667 -0.2692 376.0 4s 3.7113 -0.0282 41.18 4s 4.1340 -0.0222 66.92 5s 2.0886 0.5119 1.365 58 2.3520 0.5436 2.622 58 1.1416 0.6127 0.0492 58 1.2920 0.5819 0.0972

(1Ir) = 0.331; (r) = 3.795; (r2) = 16.73; (r) = 3.237; (r2) = 12.17; A = 1.19 (c); r = 0.741 A = 1.6 (c); r = 0.813

Z = 46, Palladium - Pd e So), q; (4d) Z = 49, Indium - IneP~n), q;(5p)

X-basis set ~j Cj Nj x-basis set ~j Cj Nj

njl njl

3d 16.12 -0.0685 7085 3p 9.8279 0.1052 1255 3d 9.1000 -0.2381 958.5 4p 6.2086 -0.1849 417.2 4d 5.79 0.2391 304.7 4p 4.0263 -0.0553 59.42 4d 3.4769 0.5889 30.71 5p 2.1421 0.4874 1.568 4d 1.7379 0.3837 1.355 5p 1.1494 0.6415 0.0511

(1/r) = 0.893; (r) = 1.533; (r2) = 2.951; (r) = 3.778; (r2) = 16.65; A = 0.26 (c); r = 0.783 A = 0.58 (C); r = 0.652



Z = 50, Tin - SnCPo), cp(5p) Z = 53, Iodine - I ep~I2)' cp (5p)


3p 10.18 0.1295 1419 3p 11.34 0.2190 2070 4p 6.4839 -0.2121 507.1 4p 7.2450 -0.2639 835.7 4p 4.2737 -0.0805 77.71 4p 4.9772 -0.1361 154.3 5p 2.3587 0.5310 2.664 5p 2.9205 0.6140 8.625 5p 1.3201 0.5938 0.1094 5p 1.6711 0.5258 0.4002

(r) = 3.286; (r2) = 12.53; (r) = 2.502; (r) = 7.201; A = 1.02 (C); Y = 0.735 A = 1.94 (C); Y = 0.876

Z = 51, Antimony - Sb (4~12)' cp (5p) Z = 54, Xenon - Xe eSo), cp (5p)


3p 10.59 0.1571 1631 .3p 10.97 0.1679 1844 4p 6.738 -0.2319 602.9 4p 7.6011 -0.2787 1037 4p 4.5108 -0.1026 99.09 4p 5.2292 -0.1577 192.7 5p 2.5594 0.5610 4.174 5p 3.0947 0.6344 11.86 5p 1.4736 0.5633 0.2004 5p 1.7808 0.5103 0.5677

(r) = 2.952; (r) = 10.07; (lIr) = 0.547; (r) = 2.338; (r2) = 6.277; A = 1.67 (C); Y = 0.797 A = 2.4 (C); Y = 0.944

Z = 52, Tellurium-TeCP2), cp(5p) Z = 55, Caesium - Cs eSm), cp (6s)


3p 11.14 0.2002 1944 4s 7.4567 0.1010 951.3 4p 6.9546 -0.2499 695.2 4s 5.3771 0.0352 218.4 4p 4.7319 -0.1156 122.9 5s 3.7211 -0.2060 32.69 5p 2.7367 0.5934 6.033 5s 2.4237 -0.0357 3.093 5p 1.5618 0.5402 0.2759 6s 1.3934 0.5029 0.0357

6s 0.8237 0.6068 0.0012

(r) = 2.701; (r) = 8.411; (lIr) = 0.192; (r) = 6.30; (r2) = 44.8; A = 1.65 (C); Y = 0.814 A = 0.42 (B); Y = 0.535



Z = 56, Barium - Ba eSo) , cp (6s) Z = 59, Praseodymium - Pr e~I2)' cp (6s)

x-basis set ~j Cj Ni x-basis set ~i Cj N j

njl njl

4s 7.4982 0.1473 975.4 4s 8.3469 0.1209 1580 4s 5.2707 0.0279 199.7 4s 6.1782 0.0506 408.1 5s 3.8574 -0.2729 39.85 5s 4.2105 -0.2464 64.51 5s 2.5976 -0.0307 4.528 5s 2.8012 -0.0511 6.858 6s 1.5886 0.5824 0.0838 6s 1.6796 0.5681 0.1203 6s 0.9525 0.5294 0.0030 68 0.9939 0.5503 0.0040

(llr) = 0.234; (r) = 5.25; (;2) = 31.2; (lIr) = 0.242; (r) = 5.06; (r2) = 29.0; A = 0.78 (B); r = 0.619 A = 0.84 (B); r = 0.634

Z = 57, Lanthanum - La eD3/2) , cp (6s) Z = 60, Neodymium - Nd CI4) , cp (6s)


njl n;l

48 7.8105 0.1457 1172 4s 8.4569 0.1262 1676 4s 5.7547 0.0474 296.5 4s 6.1672 0.0417 404.8 5s 4.0678 -0.2912 53.37 5s 4.2794 -0.2440 70.53 5s 2.7554 -0.0282 6.263 5s 2.8401 -0.0482 7.398 6s 1.6938 0.5881 0.1271 6s 1.7001 0.5671 0.1302 68 1.0087 0.5267 0.0044 6s 1.0036 0.5512 0.0042

(l/r) = 0.250; (r) = 4.93; (r2) = 27.5; (lIr) = 0.245; (r) = 5.01; (r2) = 28.4; A = 0.90 (B); r = 0.640 A = 0.85 (B); r= 0.637

Z = 58, Cerium - Ce eH), cp (6s) Z = 61, Promethium - Pm (6H~d, cp (6s)


njl njl

4s 8.1438 0.1310 1414 4s 8.6393 0.1260 1845 4s 6.1130 0.0600 389.1 4s 6.2631 0.0390 433.9 5s 4.1855 -0.2800 62.43 58 4.3549 -0.2408 77.65 5s 2.8240 -0.0363 7.170 5s 2.8814 -0.0471 8.009 6s 1.7238 0.5830 0.1425 6s 1.7216 0.5655 0.1413 6s 1.0217 0.5344 0.0048 6s 1.0137 0.5531 0.0045

(llr) = 0.252; (r) = 4.88; (r2) = 27.0; (lIr) = 0.247; (r) = 4.96; (r2) = 27.8; A = 0.88 (B); r = 0.638 A = 0.86 (B); r = 0.640



Z = 62, Samarium - Sm (Fo), q; (6s) Z = 65, Terbium - Tb (6Hr5l2), q; (6s)


4s 8.7759 0.1287 1980 4s 9.3905 0.1207 2685 4s 6.2751 0.0326 437.7 4s 6.7539 0.0341 609.4 5s 4.4125 -0.2393 83.47 5s 4.6649 -0.2272 113.3 5s 2.9124 -0.0431 8.495 5s 3.0505 -0.0469 10.96 6s 1.7395 0.5653 0.1511 6s 1.8070 0.5584 0.1935 6s 1.0222 0.5530 0.0048 6s 1.0530 0.5625 0.0058

(lIr) = 0.250; (r) = 4.91; (r2) = 27.3; (lIr) = 0.257; (r) = 4.77; (r) = 25.8; A = 0.88 (B); r = 0.644 A = 0.93 (B); r = 0.657

Z = 63, Europium - Eu (S~I2)' q; (6s) Z = 66, Dysprosium - Dye Is), q; (6s)


4s 8.9826 0.1257 2199 4s 9.6221 0.1175 2996 4s 6.4318 0.0336 489.1 4s 6.9324 0.0356 685.3 5s 4.5009 -0.2344 93.10 59 4.7490 -0.2232 125.1 5s 2.9622 -0.0459 9.325 5s 3.0953 -0.0488 11.88 6s 1.7632 0.5623 0.1650 6s 1.8310 0.5548 0.2109 6s 1.0330 0.5573 0.0051 6s 1.0639 0.5672 0.0062

(lIr) = 0.252; (r) = 4.86; (r2) = 26.8; (lIr) = 0.259; (r) = 4.73; (r) = 25.3; A = 0.89 (B); r = 0.646 A = 0.94 (B); r = 0.661

Z = 64, Gadolinium - Gd (9 D~), q; (6s) Z = 67, Holmium - HoePt5l2), q;(6s)

X-basis set ~i Ci Ni x-basis set ~i Ci Ni nil nil

4s 9.1369 0.1369 2374 4s 9.8303 0.1146 3299 4s 6.5080 0.0349 515.7 4s 7.0869 0.0370 756.7 5s 4.6338 -0.2575 109.3 5s 4.8430 -0.2189 139.3 5s 3.0817 -0.0332 11.59 5s 3.1492 -0.0517 13.06 6s 1.8570 0.5742 0.2311 6s 1.8533 0.5526 0.2281 6s 1.0847 0.5453 0.0070 6s 1.0739 0.5704 0.0066

(lIr) = 0.268; (r) = 4.58; (r2) = 23.9; (1/r) = 0.262; (r) = 4.69; (r2) = 24.9; A = 1.01 (B); r = 0.672 A = 0.96 (B); r = 0.665



Z = 68, Erbium - EreH6), <p(6s) Z = 71, Lutetium - Lu eD3I2) , <p (6s)

X-basis set ~j Cj Nj x-basis set ~j Cj Nj njl njl

4s 9.9785 0.1154 3529 4s 11.412 0.0819 6457 4s 7.1382 0.0337 781.7 4s 8.4433 0.0825 1664 5s 4.9111 -0.2168 150.4 5s 5.3283 -0.2196 235.5 5s 3.1869 -0.0505 13.94 5s 3.4966 -0.0674 23.22 6s 1.8721 0.5516 0.2436 6s 2.0541 0.5533 0.4452 6s 1.0825 0.5717 0.0069 6s 1.1768 0.5769 0.0119

(l/r) = 0.264; (r) = 4.65; (r2) = 24.5; (lIr) = 0.289; (r) = 4.27; (r2) = 20.7; A = 0.98 (B); y = 0.670 A = 0.92 (c); y = 0.632

Z = 69, Thulium - TmeF~I2)' <p (6s) Z = 72, Hafnium - Hf eF2) , <p (6s)

x-basis set ~j Cj Nj x-basis set ~j Cj Nj njl nil

4s 10.181 0.1132 3863 4s 11.462 0.0854 6585 4s 7.2839 0.0343 856.1 4s 8.5797 0.0877 1789 5s 4.9964 -0.2134 165.3 5s 5.4990 -0.2324 280.1 5s 3.2341 -0.0522 15.12 5s 3.6349 -0.0632 28.74 6s 1.8938 0.5493 0.2625 6s 2.1449 0.5602 0.5898 6s 1.0923 0.5749 0.0073 6s 1.2234 0.5717 0.0153

(l/r) = 0.266; (r) = 4.61; (r2) = 24.1; (l/r) = 0.303; (r) = 4.08; (r2) = 19.0; A = 0.99 (B); Y = 0.674 A = 1.31 (B); Y = 0.74

Z = 70, Ytterbium - Yb eSo) , <p (6s) Z = 73, Tantalum - Ta eF3I2) , <p (6s)

X-basis set ~; C; N; X-basis set ~j Cj N; nil nil

4s 10.243 0.1185 3970 4s 11.941 0.0779 7917 4s 7.1670 0.0250 796.0 4s 8.8985 0.1031 2108 5s 5.0197 -0.2146 169.6 5s 5.6269 -0.2465 317.9 5s 3.2463 -0.0451 15.43 5s 3.7320 -0.0513 33.22 6s 1.9054 0.5509 0.2732 6s 2.2190 0.5655 0.7354 6s 1.0981 0.5723 0.0076 6s 1.2608 0.5664 0.0187

(lIr) = 0.268; (r) = 4.57; (r2) = 23.7; (lIr) = 0.314; (r) = 3.94; (r2) = 17.7; A = 1.01 (B); y = 0.678 A = 1.41 (B); y = 0.762



Z = 74, Tungsten - WeDo), rp(6s) Z = 77, Iridium - Ir (4P9/2)' rp (6s)

x-basis set ~i Ci Ni x-basis set ~i Ci Ni nJ nil

4s 12.372 0.0735 9287 4s 12.996 0.0757 11590 4s 9.1741 0.1139 2418 4s 9.7095 0.1262 3121 5s 5.7436 -0.2599 355.9 5s 6.1434 -0.2899 515.3 5s 3.8144 -0.0365 37.47 5s 4.0920 -0.0027 55.14 6s 2.2807 0.5705 0.8790 6s 2.4586 0.5765 1.432 6s 1.2912 0.5604 0.0218 6s 1.3786 0.5512 0.0333

(llr) = 0.325; (r) = 3.82; (r2) = 16.7; (lIr) = 0.353; (r) = 3.53; (r2) = 14.3; A = 1.43 (C); y = 0.766 A = 1.67 (B); y = 0.816

Z = 75, Rhenium - Re (6S512), rp (6s) Z = 78, Platinum - pteD3), rp(6s)


4s 12.407 0.0738 9405 4s 12.671 0.0686 10340 4s 9.3385 0.1163 2619 4s 9.8174 0.1142 3280 5s 5.8936 -0.2673 410.1 5s 6.3379 -0.2654 611.6 5s 3.9277 -0.0286 44.01 5s 4.1982 0.0035 63.48 6s 2.3463 0.5689 1.057 6s 2.4290 0.5436 1.324 6s 1.3224 0.5620 0.0254 6s 1.3248 0.5906 0.0257

(lIr) = 0.334; (r) = 3.72; (r2) = 15.8; (1Ir) = 0.335; (r) = 3.72; (r2) = 15.9; A = 1.42 (B); Y = 0.761 A = 1.53 (B); Y = 0.812

Z = 76, Osmium - Os eD4), rp (6s) Z = 79, Gold - Au eS1/2), rp (6s)

x-basis set ~i Ci Ni x-basis set ~i Ci Ni nil nJ

4s 12.644 0.0797 10240 4s 10.264 0.1246 4007 4s 9.4703 0.1175 2789 5s 6.7013 -0.2183 831.1 5s 6.0015 -0.2821 453.1 5s 4.5321 -0.0697 96.70 5s 3.9932 -0.0119 48.20 6s 2.9804 0.3135 5.004 6s 2.4005 0.5750 1.226 6s 1.7985 0.5632 0.1877 6s 1.3507 0.5533 0.0292 6s 1.1109 0.3106 0.0082

(lIr) = 0.344; (r) = 3.62; (r2) = 15.0; (lIr) = 0.337; (r) = 3.70; (r2) = 15.9; A = 1.66 (B); y = 0.801 A = 1.58 (A); y = 0.823



Z = 80, Mercury - HgeSo), cp(6s) Z = 83, Bismuth - Bie53I2), cp(6p)

x-basis set ~i Ci Ni X-basis set ~i Ci Ni n;l nil

4s 10.616 0.1573 4663 4p 9.7163 0.0704 3131 5s 6.9239 -0.2396 994.7 5p 7.0413 -0.2435 1091 5s 4.7445 -0.0945 124.4 5p 4.7856 -0.1091 130.4 6s 3.2060 0.3268 8.041 6p 3.1649 0.3713 7.394 6s 1.9846 0.5658 0.3560 6p 2.0295 0.5668 0.4117 6s 1.2299 0.2946 0.0159 6p 1.3128 0.2253 0.0243

(l/r) = 0.376; (r) = 3.33; (r2) = 12.8; (l/r) = 0.403; (r) = 3.08; (r2) = 10.9; A = 1.96 (A); r = 0.876 A = 1.43 (C); r = 0.732

Z = 81, Thallium- Tlep\'a), cp(6p) Z = 90, Thorium-TheF2), cp(7s)

x-basis set ~i Ci Ni x-basis set ~i Cj Ni nil nil

4p 9.9954 0.0688 3556 5s 8.8021 0.1368 3724. 5p 7.1101 -0.1213 1151 5s 6.6025 0.0834 765.9 5p 4.8956 -0.1590 147.8 6s 4.6307 -0.2604 87.75 6p 3.5306 0.1538 15.05 6s 3.1953 -0.0981 7.868 6p 2.0206 0.5791 0.4001 7s 2.2206 0.3728 0.2432 6p 1.1626 0.4663 0.0110 7s 1.4490 0.5617 0.0099

7s 0.9549 0.2371 0.0004

(lIr) = 0.317; {r} = 3.92; (r2) = 17.7; (l/r) = 0.246; (r) = 5.00; (r2) = 28.2; A = 0.55 (C); r = 0.670 A = 1.01 (A); r = 0.67

Z = 91, Protactinium - Pa(5p7s - 41), Z = 82, Lead - Pb epo), cp (6p) cp(7s)

X-basis set qi Ci Ni X-basis set ~i Ci Ni nil nil

4p 10.121 0.0807 3762 5s 8.9073 0.1266 3975 5p 7.2008 -0.1586 1234 5s 6.6099 0.0594 770.6 5p 4.9840 -0.1722 163.1 6s 4.6416 -0.2130 89.10 6p 3.6385 0.1793 18.30 6s 3.1334 -0.1034 6.9283 6p 2.1973 0.6018 0.6899 7s 2.1303 0.3358 0.1782 6p 1.3144 0.4073 0.0244 7s 1.3842 0.5727 0.0070

7s 0.9090 0.2599 0.0003

(lIr) = 0.363; (r) = 3.42; (r2) = 13.4; (lIr) = 0.227; (r) = 5.35; (r2) = 32.3; A = 1.09 (c); r = 0.738 A = 0.90 (A); r = 0.66



Z = 92, Uranium- U(5F6d7s2 - 5K), fP (7s)

x-basis set ~j njl

5s 9.0435 5s 6.7277 6s 4.7475 6s 3.2296 7s 2.2190 7s 1.4398 7s 0.9435

0.1392 4321 0.0598 849.3

-0.2333 103.2 -0.0939 8.433

0.3540 0.2419 0.5681 0.0094 0.2484 0.0004

(l/r) = 0.240; (r) = 5.08; (r2) = 29.2; A = 0.99 (A); y = 0.674

Table 4.4. Hartree-Fock and asymptotic parameters of valence electron wavefunctions for positive atomic ions [a. u.]

Z = 3, Lithium - Li+ eSo), fP (Is) Z = 5, Boron - B+ eSo), fP (2s)

x-basis set ~j Cj N j x-basis set ~j Cj N j njl nJ

Is 2.4638 0.8946 7.734 Is 4.4299 -0.2029 18.65 Is 4.7036 0.1184 20.40 Is 7.8634 -0.0194 44.10 Is 6.4669 -0.0023 32.89 2s 1.5924 0.7349 3.695 Is 1.3579 0.0044 3.165 2s 4.0102 -0.0922 37.19

2s 1.2502 0.3453 2.018

A = 6.5 (B); y = 2.358 A = 6.7 (C); y = 1.360

Z = 4, Beryllium - Be+ fSI/2), fP (2s) Z = 6, Carbon - C+ e Pfn), fP (2p)

x-basis set ~j Cj N j x-basis set ~j Cj N j njl nJ

Is 3.4977 -0.2046 13.08 2p 1.8778 0.3998 5.580 Is 6.5023 -0.0157 33.16 2p 3.078 0.1230 19.19 2s 1.1838 1.1080 1.761 2p 1.3927 0.5119 2.643 2s 2.6277 -0.1329 12.92 2p 7.0112 0.0078 150.3

A = 2.67 (A); y = 1.157 A = 2.53 (C); y = 1.339



Z = 7, Nitrogen - Wepo), cp(2p) Z = 11, Sodium - Na+ eSo), rp (2p)

x-basis set ~j C Nj x-basis set ~j Cj Nj nJ njl

2p 1.9759 0.5629 6.337 2p 2.8948 0.5428 16.46 2p 3.3858 0.2026 24.36 2p 5.2651 0.3048 73.45 2p 1.4789 0.2761 3.071 2p 1.9589 0.2163 6.201 2p 8.0019 0.0088 209.1 2p 10.69 0.0141 431.8

A = 2.9 (C); y = 1.475 A = 3.7 (C); y = 1.864

Z = 8, Oxygen - 0+ (4~n), rp (2p) Z = 12, Magnesium - Mg+ eSI/2), rp (3s)

x-basis set ~j Cj Nj x-basis set ~j Cj Nj nJ nJ

2p 2.2445 0.5537 8.715 2s 4.5253 -0.2058 50.30 2p 3.8417 0.2331 33.40 3s 1.4135 0.65 1.416 2p 1.6413 0.2588 3.985 3s 1.0632 0.4065 0.523 2p 8.5940 0.0107 250.0 3s 3.5536 -0.0958 35.67

A = 3.3 (C); y = 1.607 A = 2.31 (A); y = 1.051

Z = 9, Fluorine - F+ ep2), cp (2p) Z = 13, Aluminium - Al+ eSo), rp (3s)

x-basis set ~j Cj Nj x-basis set ~j Cj Nj nJ nJ

2p 2.3317 0.6033 9.586 2s 4.8362 -0.2429 59.39 2p 4.2480 0.2913 42.95 3s 1.7751 0.5546 3.142 2p 1.6422 0.1609 3.991 3s 1.2538 0.5263 0.9306 2p 9.5323 0.0111 323.9 3s 3.8880 -0.0981 48.86

A = 3.1 (c); y = 1.603 A = 3.1 (C); y = 1.176

Z = 10, Neon - Ne+ ep¥I2), rp (2p) Z = 14, Silicon - Si+ eprn), rp (3p)

x-basis set ~j C Nj x-basis set ~j C Nj njl nJ

2p 2.5710 0.5872 12.24 2p 5.7813 -0.1658 92.80 2p 4.7236 0.3052 56.00 3p 1.7078 0.6127 2.745 2p 1.7524 0.1672 4.694 3p 1.1477 0.4500 0.6830 2p 9.811 0.0138 348.1 3p 4.2737 -0.0895 68.04

A = 3.4 (C); y = 1.735 A = 1.8 (C); y = 1.096



Z = 15, Phosphorus-p+epo), q;(3p) Z = 18, Argon - Ar+ ep~I2)' q; (3p)

x-basis set t;i Ci Ni x-basis set t;i Ci Ni nil nil

2p 6.4620 -0.1775 122.6 2p 7.9504 -0.2094 205.8 3p 2.0224 0.5888 4.960 3p 2.9565 0.5752 18.73 3p 1.3437 0.4831 1.186 3p 1.7999 0.5296 3.298 3p 4.8429 -0.1044 105.4 3p 6.3001 -0.1166 264.6

A = 2.5 (C); y = 1.204 A = 3.4 (C); y = 1.425

Z = 16, Sulfur - S+ (4S3d, q; (3p) Z = 19, Potassium - K+ eSo), q; (3p)

x-basis set t;i Ci Ni x-basis set t;i Ci Ni nil nil

2p 6.8792 -0.1940 143.3 2p 8.6173 -0.2100 251.7 3p 2.3323 0.5724 8.169 3p 3.2482 0.5822 26.04 3p 1.5361 0.5079 1.894 3p 1.9456 0.5298 4.332 3p 5.2639 -0.1054 141.1 3p 6.8838 -0.1264 360.9

A = 3.2 (C); y = 1.309 A = 3.9 (C); y = 1.525

Z = 17, Chlorine - Cl+ ep2) , q; (3p) Z = 20, Calcium - Ca+ eS1I2) , q; (4s)

x-basis set t;i Ci Ni x-basis set t;; C; N; n;i n;i

2p 7.4953 -0.1995 177.6 3s 3.9588 -0.2037 52.05 3p 2.6483 0.5730 12.74 3s 3.0161 -0.1088 20.09 3p 1.6571 0.5213 2.470 4s 3.091 -0.0560 18.07 3p 5.8297 -0.1145 201.7 4s 1.4260 0.6038 0.5564

4s 1.0026 0.5348 0.1140 4s 0.8683 -0.0699 0.0597

A = 3.1 (C); y = 1.323 A = 1.62 (B); y = 0.934



Z = 22, Titanium - Ti+ eF3/2) , q; (4s) Z = 30, Zinc - Zn+ eStn) , q; (4s)

x-basis set ~j Cj Nj x-basis set ~j Cj Nj njl n/

3s 4.8903 -0.2565 109.0 3s 6.9485 -0.0448 372.9 3s 0.3421 0.0007 0.0099 3s 5.7019 -0.2575 186.6 4s 3.7168 -0.1538 41.46 4s 5.0410 0.0237 163.4 4s 1.7424 0.4723 1.371 4s 2.1523 0.6092 3.548 4s 1.1924 0.6000 0.2487 4s 1.3285 0.4852 0.4046 4s 0.9598 0.0113 0.0937 4s 0.9337 -0.0296 0.0827

A = 2.06 (B); r = 0.999 A = 3.01 (B); r = 1.149

Z = 26, Iron - Fe+ (6D912) , q; (4s) Z = 35, Bromine - Br+ CP2) , q; (4p)

X-basis set ~j Cj Nj x-basis set ~j Cj Nj njl n/

3s 7.0523 -0.0591 392.7 3p 8.6400 -0.1204 799.4 3s 4.7126 -0.3075 95.80 3p 5.8999 -0.2374 210.3 4s 3.8393 0.0340 47.97 4p 4.7239 0.0360 122.0 4s 1.8653 0.6795 1.863 4p 2.8909 0.5699 13.38 4s 1.1933 0.4029 0.2496 4p 1.8189 0.4931 1.663 4s 0.8315 -0.0279 0.0491 4p 1.3175 0.0191 0.3898

A = 2.68 (B); r = 1.091 A = 2.5 (D); r = 1.266

Z = 29, Copper - Cu+ eSo) , q; (3d) Z = 36, Krypton - Kr+ e~n), q; (4p)

x-basis set ~j Cj Nj X-basis set ~j Cj Nj nJ njl

3d 4.7056 0.3357 95.30 3p 9.3140 -0.1004 1040 3d 7.3863 0.2380 461.8 3p 6.5114 -0.2558 297.0 3d 2.9366 0.3617 18.30 4p 5.1030 -0.0293 172.6 3d 1.6928 0.2292 2.661 4p 3.3385 0.5171 25.58

4p 2.0615 0.5726 2.922 4p 1.3318 0.0409 0.4091

A = 0.46 (D); r = 1.221 A = 3.7 (c); r = 1.338



Z = 37, Rubidium - Rb+ eSo), q?(4p) Z = 48, Cadmium - Cd+ eS1/2) , q? (5s)


3p 8.2772 -0.2204 687.9 4s 5.9977 -0.289 357.1 3p 5.7561 -0.1811 192.9 4s 4.0741 -0.0834 62.66 4p 3.8396 0.3530 47.99 5s 3.3311 0.1504 17.78 4p 2.6913 0.4829 9.699 5s 2.1883 0.5485 1.764 4p 1.8758 0.3079 1.911 5s 1.4477 0.4366 0.1818

A = 3.82 (B); Y = 1.416 A = 2.8 (C); y = 1.115

Z = 38, Strontium - Sr+ eS1/2) , q? (4p) Z = 53, IodiI;le - 1+ CP2) , q? (5p)


3p 8.5295 -0.2413 764.1 3p 11.65 0.2860 2279 3p 6.0050 -0.1957 223.7 4p 7.3691 -0.2397 902.1 4p 4.0192 0.4121 58.95 4p 5.1336 -0.2002 177.3 4p 2.7693 0.5428 11.03 5p 3.3611 0.3261 18.68 4p 1.9765 0.1899 2.418 5p 2.4710 0.4539 3.440

5p 1.7320 0.3598 0.4873

A = 1.39 (B); Y = 0.900 A = 2.9 (c); y = 1.186

Z = 47, Silver-Ag+eSo), q?(4d) Z = 54, Xenon - Xe+ ep~I2)' q? (5p)


3d 16.52 -0.0757 7731 3p 13.25 -0.1174 3572 3d 9.3647 -0.2533 1060 3p 12.23 0.3505 2696 4d 5.7044 0.3214 285.0 4p 7.5294 -0.2548 993.8 4d 3.5287 0.5448 32.82 4p 5.3351 -0.2065 210.9 4d 2.0105 0.3180 2.610 5p 3.4263 0.4312 20.76

5p 2.4313 0.4318 3.147 5p 1.7727 0.2832 0.5538

A = 0.7 (D); Y = 1.257 A = 3.2 (C); Y = 1.249



Z = 55, Caesium - Cs+ eSo), q; (5p)

x-basis set ~i n;l

4p 8.0550 4p 5.6750 5p 4.4297 5p 3.0135 5p 1.9471

-0.2269 1346 -0.2904 278.4

0.1671 85.28 0.6225 10.25 0.3876 0.9277

(1Ir) = 0.608; (r) = 2.10; (r2) = 5.01; A = 3.62 (C); y = 1.358

Z = 56, Barium- Ba+eSd, q;(6s)

x-basis set ~i Ci Ni nil

4s 7.7939 0.1468 1161 4s 5.8169 0.0644 311.2 5s 4.0202 -0.2665 50.02 5s 2.7249 -0.1338 5.891 6s 1.9612 0.2782 0.3295 6s 1.4065 0.5472 0.0380 6s 1.0525 0.2924 0.0058

(lIr) = 0.261; (r) = 4.69; (r2) = 24.5; A = 1.54 (D); y = 0.857

Z = 71, Lutetium - Lu+ eSo) , q; (6s)

x-basis set ~i Ci Ni n;l

4s 11.326 0.1056 6240 4s 8.4320 0.0989 1654 5s 5.5825 -0.2217 304.3 5s 3.7421 -0.1613 33.72 6s 2.4780 0.3923 1.507 6s 1.6445 0.5975 0.1049 6s 1.1677 0.1436 0.0113

(1Ir) = 0.336; (r) = 3.66; (r2) = 15.0; A = 2.63 (B); y = 1.011

x-basis set ~i nil

4s 11.700 4s 8.7814 5s 5.8335 5s 3.9729 6s 2.7515 6s 1.8496 6s 1.2954

0.0961 0.1181

-0.2113 -0.1895

0.3034 0.5950 0.2464

7223 1986 387.6 46.87 2.977 0.2252 0.0222

(1Ir) = 0.351; (r) = 3.51; (r2) = 13.8; A = 2.88 (C); y = 1.046

Z = 79, Gold - Au+ eSo), q; (5d)


4d 13.192 0.1792 12400 4d 8.9100 0.2154 2120 5d 5.6869 -0.4241 337.0 5d 3.4795 -0.5414 22.60 5d 2.0680 -0.2394 1.292

(lIr) = 0.856; (r) = 1.53; (r2) = 2.75; A = 0.56 (C); y = 1.227

Z = 80, Mercury-Hg+Nd, q;(6s)


4s 13.504 0.0725 13770 4s 10.491 0.1651 4421 5s 6.9412 -0.2690 1008 5s 4.7650 -0.1123 127.4 6s 3.2739 0.3364 9.214 6s 2.1067 0.5876 0.5247 6s 1.4330 0.2266 0.0429

(l/r) = 0.413; (r) = 3.00; (r2) = 10.2; A = 3.71 (C); y = 1.174



Z = 81, Thallium - TI+ eSo) , q; (6s)

x-basis set ~j Cj Nj

njl

4s 13.972 0.0772 16050 4s 10.701 0.1813 4834 5s 6.9235 -0.3276 994.4 5s 4.7041 -0.0633 118.7 6s 3.1913 0.4388 7.804 6s 2.1003 0.5299 0.5145 6s 1.4712 0.1669 0.0509

(l/r) = 0.443; (r) = 2.81; (r2) = 8.93; A = 4.30 (C); r = 1.225

Z = 82, Lead - Pb+ ePfl2) , q; (6p)

x-basis set ~j njl

4p 4p 5p 5p 6p 6p 6p

12.536 9.8439 7.0393 5.0087 4.0239 2.4688 1.5579

0.1233 0.0706

-0.1865 -d. 1776

0.1177 0.5758 0.4654

9853 3320 1089 167.6 35.22 1.471 0.0738

(l/r) = 0.393; (r) = 3.14; (r2) = 11.1; A = 1.73 (C); r = 1.051

Z = 83, Bismuth - Bi+ epo) , q; (6p)


nJ

4p 12.745 0.1265 10610 4p 10.107 0.0946 3738 5p 7.3046 -0.2197 1335 5p 5.0862 -0.1785 182.4 6p 3.6661 0.2055 19.22 6p 2.4650 0.5780 1.457 6p 1.6336 0.3679 0.1005

(l/r) = 0.429; (r) = 2.89; (r2) = 9.41; A = 2.24 (C); r = 1.108


Table 4.5. Hartree-Fock and asymptotic parameters of valence electron wavefunctions for negative atomic ions [a.u.]

Z = 3, Lithium - Li- eS), qJ (2s) Z = 8, Oxygen - 0-e P), qJ (2p)

x-basis set ~i Ci Ni x-basis set ~i Ci Ni nJ nJ

Is 2.4747 -0.1003 7.786 2p 1.7440 0.5275 4.638 Is 4.6921 -0.0110 20.33 2p 3.4297 0.3056 25.16 2s 0.2676 0.3977 0.0428 2p 0.8639 0.2889 0.8011 2s 0.5340 0.5609 0.2406 2p 0.4083 0.0089 0.1230 2s 1.0113 0.2048 1.188 2s 1.6628 -0.0791 4.117

A = 1.0 CD); y = 0.212 A = 0.65 (D); y = 0.328

Z = 5, Boron - B- ep), qJ (2p) Z = 9, FluoJine - F- eSo) , qJ C2p)

x-basis set ~i Ci Ni x-basis set ~i Ci Ni nJ nJ

2p 1.3068 0.1684 2.254 2p 2.0754 0.4704 7.165 2p 2.0109 0.1587 6.621 2p 3.9334 0.3084 35.43 2p 0.8673 0.4544 0.8089 2p 1.4660 0.0988 3.005 2p 0.4205 0.3629 0.1324 2p 0.9568 0.2470 1.034

A = 0.39 (D); y = 0.148 A = 0.84 (C); y = 0.500

Z = 6, Carbon - C- (4S), qJ (2p) Z = 11, Sodlum - Na- eS), qJ (3s)

x-basis set ~i C Ni x-basis set r;i Ci Ni nil nJ

2p 1.4705 0.3871 3.028 2s 4.1303 -0.0954 40.03 2p 2.4996 0.2037 11.41 3s 0.9574 0.5117 0.3620 2p 0.8837 0.3691 0.8476 3s 0.4169 0.6262 0.0197 2p 0.5368 0.1583 0.2438 3s 3.1346 -0.0291 22.99 2p 5.7105 0.0134 89.98

A = 0.74 CD); y = 0.306 A = 1.0 CD); y = 0.201



Z = 13, Aluminium - Al- ep), q.; (3p) Z = 16, Sulfur - S- CZP), q.; (3p)


3p 1.7365 0.1501 2.909 2p 7.0774 -0.1515 153.9 3p 0.4698 0.4561 0.0300 3p 2.6206 0.2974 12.28 3p 3.9148 -0.0627 50.05 3p 0.8997 0.3330 0.2913 3p 1.0069 0.5603 0.4319 3p 5.4249 -0.1043 156.8

3p 1.6580 0.5236 2.474

A = 0.51 (D); y = 0.192 A = 0.10 (E); y = 0.391

Z = 14, Silicon - Si- eS), q.; (3p) Z = 17, Chlorine - Cl- eS), q.; (3p)


2p 6.1438 -0.1147 108.0 2p 7.6297 -0.1622 185.7 3p 2.0551 0.1838 5.246 3p 2.9265 0.3296 18.08 3p 0.6855 0.3953 0.1125 3p 1.0156 0.3027 0.4452 3p 4.4933 -0.0856 81.08 3p 5.9400 -0.1134 215.4 3p 1.2940 0.5570 1.039 3p 1.8319 0.5244 3.508

A = 1.1 (D); y = 0.320 A = 1.34 (C); y = 0.516

Z = 15, Phosphorus - P- ep), q.; (3p) Z = 19, Potassium - K- eS), q.; (4s)


2p 6.5044 -0.1370 124.6 2s 7.585 0.0464 183.0 3p 2.2228 0.3228 6.904 3s 3.9935 -0.0762 53.66 3p 0.7470 0.3101 0.1519 3s 2.6383 -0.0923 12.58 3p 4.9018 -0.0918 109.9 4s 0.3520 0.3923 0.0010 3p 1.3676 0.5174 1.261 4s 1.2652 0.2439 0.3248

4s 0.7045 0.5658 0.0233

A = 0.9 (D); y = 0.238 A = 0.9 (E); y = 0.192

4.3 Parameters of Wavefunctiom, for Valence Electrons 85


Z = 26, Iron - Fe- eS), tp (48) Z = 29, Copper - eu- eS), tp (48)

X-basis set f:i Ci Ni x-basis set f:i Ci Ni nil nil

38 4.7306 -0.1188 97.08 38 6.6632 0.2757 322.0 48 1.9328 0.2895 2.186 38 6.3797 0.4153 276.5 48 0.9992 0.5668 0.1123 4s 2.0688 0.3062 2.969 4s 0.4855 0.3736 0.0044 48 1.0758 0.5415 0.1565

48 0.5267 0.3820 0.0063

A = 0.93 (D); r = 0.171 A = 1.2 (E); r = 0.301

Z = 27, Cobalt - Co- CF), tp (48) Z = 34, Selenium - Se- fp), tp (4p)

X-basis set f:i Ci Ni x-basis set f:i Ci Ni nil nil

38 5.2702 -0.1156 141.7 3p 8.7108 -0.0767 822.5 48 2.0219 0.2713 2.678 3p 5.8440 -0.2 203.4 4s 1.0777 0.5407 0.1578 4p 2.6621 0.4699 9.234 48 0.5259 0.4133 0.0062 4p 1.5616 0.4889 0.8373

4p 0.8938 0.1964 0.0680

A = 1.1 (D); r = 0.257 A = 1.3 (C); r = 0.385

Z = 28, Nickel- Ni- fD), tp (48) Z = 35, Bromine - Br-eS), tp(4p)

X-basis set f:i Ci Ni X-basis set f:i Ci Ni nil nil

3s 6.0288 -0.1491 226.9 3p 8.6078 -0.0915 789.0 48 2.198 0.2311 3.899 3p 5.8779 -0.2293 207.6 4s 1.2013 0.5154 0.2572 4p 2.8155 0.5170 11.88 48 0.5850 0.4742 0.0101 4p 1.6858 0.4350 1.182

4p 1.0414 0.1889 0.1353

A = 1.3 (E); r = 0.309 A = 1.49 (B); r = 0.498



Z = 37, Rubidium - Rb- eS), qJ (5s) Z = 51, Antimony - Sb- ep), qJ (5p)


4s 3.8861 -0.1106 50.66 3p 10.63 0.1405 1650 4s 2.5250 -0.0697 7.278 4p 6.7509 -0.2009 608.1 5s 1.5190 0.2348 0.2368 4p 4.5451 -0.1007 102.5 5s 0.9375 0.3586 0.0167 5p 2.6459 0.4433 5.011 5s 0.5629 0.5857 0.0010 5p 1.5355 0.5471 0.2512

5p 0.8545 0.2089 0.0100

A = 0.8 (E); y = 0.189 A = 1.2 (D); y = 0.278

Z = 47, Silver-Ag-eS), qJ(5s) Z = 52, Tellurium-Te-eP), qJ(5p)


4s 5.8596 -0.1751 321.6 3p 11.03 0.1707 1881 4s 3.9820 -0.0186 56.53 4p 6.9706 -0.2238 702.4 5s 2.2709 0.3327 2.162 4p 4.7572 -0.1156 125.9 5s 1.2026 0.5534 0.0655 5p 2.8219 0.4836 7.141 5s 0.5962 0.3754 0.0014 5p 1.6523 0.5322 0.3761

5p 0.9349 0.1790 0.0164

A = 1.3 (E); Y = 0.309 A = 1.5 (D); Y = 0.374

Z = 50, Tin - Sn-N), qJ(5p) Z = 53, Iodine-reS), qJ(5p)


3p 10.33 0.1177 1491 3p 11.69 0.2207 2306 4p 6.4872 -0.1781 508.3 4p 7.1112 -0.2449 768.5 4p 4.2862 -0.0809 78.74 4p 4.9399 -0.1226 149.1 5p 2.4685 0.3899 3.421 5p 3.0017 0.5122 10.03 5p 1.4281 0.5598 0.1686 5p 1.7759 0.5207 0.5592 5p 0.8017 0.2471 0.0070 5p 1.0267 0.1574 0.0275

A = 1.3 (D); y = 0.303 A = 1.9 (D); y = 0.475

[springer series in chemical physics] reference data on atoms, molecules, and ions volume 31 ||...

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