studies on the electron-correlation and relativistic ... · printing, save as powerpoint or...

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RESEARCH POSTER PRESENTATION DESIGN © 2015 www.PosterPresentations.com I. Fe-peak CoIV (Cr-like) : Z=24 : 3p 6 ( 2 D e ) Exploring the importance of including CI wave functions in the target –state expansion and in the (N+1)-electron quadratically integrable function expansion Exploring the importance of including relativistic effects in the target representation and low-energy electron collision calculation I. Fe-peak CoIV (Cr-like) : c) 9-state LS-coupled R-matrix calculation,Calculation C, shows the effect on the collision strengths of including additional 48 levels with electronic configuration 3p 5 3d 7 . In this calculation the target states were represented by 3d 6 , 3d 5 4s, 3d 5 4p, 3p 4 3d 8 , 3p 4 3d 7 4s and 3p 4 3d 7 4p , 3p 5 3d 7 , 3d 4 4s 2 and 3d 4 4s4p, and correspondingly the (N+1)-electron configurations 3p 6 3d 7 , 3p 6 3d 6 4s, 3p 6 3d 6 4p, 3p 6 3d 6 4s 2 , 3p 6 3d 5 4s4p, 3p 6 3d 5 4p 2 , 3p 5 3d 8 , 3p 4 3d 9 , 3p 4 3d 8 4p, 3p 4 3d 7 4s4p, 3p 5 3d 7 4p, 3p 4 3d 7 4p 2 , 3p 5 3d 6 4s 2 , 3p 5 3d 6 4s4p and 3p 5 3d 6 4p 2 Detailed quantitative description of the level population kinetics in plasmas Acknowledgments. These works have been partly supported by the Institute of Atomic Physics under Euratom- RO and FAIR-RO research programs. A. Ch. F.Fisher ( 2006) I. Reference configurations: 1s 2 2s 2 2p 6 (3s 2 , 3s3p): single and double excitation from the valence electrons to account for the valence correlation effect II. Reference configurations 2s 2 2p 6 {3s 2 ,3p 2 ,3d 2 } and 2s 2 2p 6 {3s3p,3p3d} allowing one 2p electron and one valence electron excitation III. Similar but allows one 2s electron to be excited II + III account for 2p and 2s core-valence correlation effect ---------------------------------------------------------------------- B. Present 1s 2 2s 2 2p 6 (3snl, 3pnl, 3dnl) 1 n 7, 0 l 4 567 fine-structure levels 1s 2 2s 2 2p 5 3s 2 nl , 1s 2 2s 2 2p 5 3s3p nl , 1 n’ 5, 0 l 4 2580 fine-structure levels 1s 2 2s 2 2p 5 3p 2 nl National Institute for Laser, Plasma and Radiation Physics, Magurele - Ilfov, Romania V. Stancalie, C. Iorga and V. Pais Studies on the Electron-Correlation and Relativistic Effects in Target Representation and Low-Energy Collision Calculation The accuracy of a series of models for the target terms has been investigated including all of the 136 LS-coupled states, arising from the three manifolds 3d 6 , 3d 5 4s, 3d 5 4p in the R-matrix expansion. a) 3-state LS coupled R-matrix calculation, Calculation A. First, we have included in the R-matrix expansion all 136 LS coupled states which arise from the three target configurations 3d 6 , 3d 5 4s and 3d 5 4p. b) 6 state LS coupled R-matrix calculation, Calculation B, retains also 136 LS terms arising from the three configurations above augmented with 3p 4 3d 8 , 3p 4 3d 7 4s and 3p 4 3d 7 4p in the target state expansion and the configurations 3p 5 3d 8 , 3p 4 3d 9 , 3p 5 3d 8 , 3p 4 3d 9 ,3p 4 3d 8 4s and 3p 6 3d 5 4s 2 in the (N+1)-electron quadratically integrable function expansion. c) New target states to represent the 136 Co IV energies from the 3d 5 , 3d 4 4s, 3d 4 4p levels by allowing double electron promotions from the 3p-shell into the 3d-shell and single electron promotion into the 4s, 4p and 4d shell: 272 LS terms of the four configurations 3d 6 , 3d 5 4s, 3d 5 4p and 3d 5 4d are included in the R-matrix expansion. e- + Co 3+ (3p 6 3d 6 5 D) Co 2+ *(3p 5 3d 8 , 3p 5 3d 7 4s or 3p 5 3d 7 4p) Co 3+ (3p 6 3d 6 , 3p 6 3d 5 4s or 3p 6 3d 5 4p) + e- Single Excitation from 3d Double Excitation from 3d Single Excitation from 3p Double Excitation from 3p 3d 5 4s 3d 5 4p 3d 5 4d 3d 4 4s 2 3d 4 4s4p - 3p 5 3d 7 3p 5 3d 6 4s 3p 5 3d 6 4p 3p 4 3d 8 3p 4 3d 7 4s 3p 4 3d 7 4p Exploring the effect of electron correlation in the target representation and collision calculation II. Mg-like S 4+ : 2p 6 3s 2 ( 1 S 0 ) Phys. Scr. 83 (2011)025301 ADNDT: http://dx.doi.org/10.1016/j.adt.2016.06.002 valence-valence valence-valence + valence-2p core correlation 0.43% 0.28% A 3.7% 3.1% I 4.1% 3.4% Eur. Phys. J. D 66(2012) 84 u S ul ul E obs ul A N N N I R 4 / I. Fe-peak Cr-like Co IV ADNDT107(2016)140-220 FAC1: 1334 levels among the 3d 6 , 3d 5 4l, 3p 5 3d 7 , 3p 4 3d 8 , 3p 3 3d 9 , and 3p 2 3d 10 levels FAC2: 21.992 levels of the 3d 6 , 3d 5 4l, 3d 5 5l, 3p 6 3d 4 4l4l’,3p 5 3d 7 and 3p 4 3d 7 4l configurations FAC3: FAC2+37 198 levels of the 3p 4 3d 8 , 3p 3 3d 9 ,3p 2 3d 10 , 3p 6 3d 4 5l5l’ and 3p 4 3d 7 5l configurations FAC4: FAC3 +12 338 levels of the 3p 5 3d 6 4l and 3p 5 3d 6 5l configurations FAC5: FAC4 + 4610 levels of the 3p 3 3d 8 4l , 3p 2 3d 9 4l, and 3p3d 10 4l configurations. 76 138 levels included in CI: Discrepancies with NIST up to 35% for the majority of levels GRASP: 21 configurations 3d 6 , 3d 5 4l, 3d 5 5l, 3d 4 4l 2 , 3d 4 4l4l’ and 3p 5 3d 7 : 14 732 levels 14.732 levels included in CI: Significant discrepancies with NIST up to 26% for some levels QRHF : radial orbitals (RO) are calculated quasi-relativistic Hartree -Fock and are supplemented with the transformed radial orbitals (TRO) for 5 n 8 and all possible l (Bogdanovich et al. CPC 2002,2005). 1 563 846 levels included in CI with the QRHF code:Discrepances with NIST less than 3% for some levels II. S-like Ar 2+ BPRM: CI limited to single and double excitations within n=3 complex; GRASP: J : 0 ± , 1 ± , 2 ± ,3 - ,4 - ,5 - . 24 terms arising from the configurations: 3s 2 3p 4 , 3s3p 5 , 3s 2 3p 3 3d and 3p 6 for both BPRM and MCDF calculations e - + Ar 2+ (3s 2 3p 2 3 P) Ar 2+* (3s 2 3p 5 , 3s 2 3p 4 3d, 3s3p 6 , 3s3p 5 3d, 3s 2 3p 3 3d 2 , or 3s3p 4 3d 2) Ar 2+ (3s 2 3p 4 , 3s3p 5 , 3s 2 3p 3 3d, or 3s3p 4 3d) III. Mg-like S 4+ AIP Conf. Proc, APiP Conf. Aprile 2016, Paris Collision calculation has been performed keeping constant the target states number in the R-matrix expansion (the lowest 17 target states) for the ICFT and MCDF/DARC approaches ICFT ICFT ICFT DARC DARC DARC Rates comparison: FAC-DW UCL-DW Coll. Strengths comparison: FAC-DW : UCL-DW Can. J. Phys. 93 (2015) 1413-19 XUV emission from the autoionizing levels in Al XI observed at the interaction of high intensity, short pulse laser with Al target at nhelix test-bed facility at GSI; Modeling of radiative decay rates for the high order intercombination transitions 1s2l2l’autoionizing levels 1s2l3l’ autoionizing levels Two electron transitions Intercombination transitions High order intercombination transitions High order two-electron transitions

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RESEARCH POSTER PRESENTATION DESIGN © 2015

www.PosterPresentations.com

I. Fe-peak CoIV (Cr-like) : Z=24 : 3p6(2De)

Exploring the importance of including CI wave functions in the target –state expansion and in the (N+1)-electron quadratically integrable

function expansion

Exploring the importance of including relativistic effects in the target representation and low-energy electron collision calculation

I. Fe-peak CoIV (Cr-like) : c) 9-state LS-coupled R-matrix calculation,Calculation C, shows the effect on the collision

strengths of including additional 48 levels with electronic configuration 3p53d7. In this calculation

the target states were represented by 3d6, 3d54s, 3d54p, 3p43d8, 3p43d74s and 3p43d74p , 3p53d7,

3d44s2 and 3d44s4p, and correspondingly the (N+1)-electron configurations 3p63d7, 3p63d64s,

3p63d64p, 3p63d64s2, 3p63d54s4p, 3p63d54p2, 3p53d8, 3p43d9, 3p43d84p, 3p43d74s4p, 3p53d74p,

3p43d74p2, 3p53d64s2, 3p53d64s4p and 3p53d64p2

Detailed quantitative description of the level population kinetics in plasmas

Acknowledgments. These works have been partly supported by the Institute of Atomic Physics under Euratom-

RO and FAIR-RO research programs.

A. Ch. F.Fisher ( 2006)

I. Reference configurations: 1s22s22p6 (3s2 , 3s3p): single and double excitation from the valence electrons to account for the

valence correlation effect

II. Reference configurations 2s22p6{3s2,3p2,3d2} and 2s22p6{3s3p,3p3d} allowing one 2p electron and one valence electron

excitation

III. Similar but allows one 2s electron to be excited

II + III account for 2p and 2s core-valence correlation effect

----------------------------------------------------------------------

B. Present

1s22s22p6 (3snl, 3pnl, 3dnl) 1 n 7, 0 l 4 567 fine-structure levels

1s22s22p53s2 nl ,

1s22s22p53s3p nl , 1 n’ 5, 0 l 4 2580 fine-structure levels

1s22s22p53p2 nl

National Institute for Laser, Plasma and Radiation Physics, Magurele - Ilfov, Romania

V. Stancalie, C. Iorga and V. Pais

Studies on the Electron-Correlation and Relativistic Effects in Target Representation and Low-Energy Collision Calculation

The accuracy of a series of models for the target terms has been investigated including all of the 136 LS-coupled states, arising from the

three manifolds 3d6, 3d54s, 3d54p in the R-matrix expansion.

a) 3-state LS –coupled R-matrix calculation, Calculation A. First, we have included in the R-matrix expansion all 136 LS coupled states

which arise from the three target configurations 3d6, 3d54s and 3d54p.

b) 6 –state LS –coupled R-matrix calculation, Calculation B, retains also 136 LS terms arising from the three configurations above

augmented with 3p43d8, 3p43d74s and 3p43d74p in the target state expansion and the configurations 3p53d8, 3p43d9, 3p53d8,

3p43d9,3p43d84s and 3p63d54s2 in the (N+1)-electron quadratically integrable function expansion.

c) New target states to represent the 136 Co IV energies from the 3d5, 3d44s, 3d44p levels by allowing double electron promotions from

the 3p-shell into the 3d-shell and single electron promotion into the 4s, 4p and 4d –shell: 272 LS terms of the four configurations 3d6,

3d54s, 3d54p and 3d54d are included in the R-matrix expansion.

e- + Co3+(3p63d6 5D) Co2+*(3p53d8, 3p53d74s or 3p53d74p)

Co3+(3p63d6, 3p63d54s or 3p63d54p) + e-

Single

Excitation from

3d

Double

Excitation

from 3d

Single

Excitation from

3p

Double

Excitation from

3p

3d54s

3d54p

3d54d

3d44s2

3d44s4p

-

3p53d7

3p53d64s

3p53d64p

3p43d8

3p43d74s

3p43d74p

Exploring the effect of electron correlation in the target representation and collision calculation

II. Mg-like S4+: 2p63s2 (1S0)

Phys. Scr. 83 (2011)025301

ADNDT: http://dx.doi.org/10.1016/j.adt.2016.06.002

valence-valence valence-valence +

valence-2p core

correlation

0.43% 0.28%

A 3.7% 3.1%

I 4.1% 3.4%

Eur. Phys. J. D 66(2012) 84

uSul

ulEobsul ANN

NIR

4/

I. Fe-peak Cr-like Co IV ADNDT107(2016)140-220

FAC1: 1334 levels among the 3d6, 3d54l, 3p53d7, 3p43d8, 3p33d9, and 3p23d10 levels

FAC2: 21.992 levels of the 3d6, 3d54l, 3d55l, 3p63d44l4l’,3p53d7 and 3p43d74l configurations

FAC3: FAC2+37 198 levels of the 3p43d8, 3p33d9,3p23d10, 3p63d45l5l’ and 3p43d75l configurations

FAC4: FAC3 +12 338 levels of the 3p53d64l and 3p53d65l configurations

FAC5: FAC4 + 4610 levels of the 3p33d84l , 3p23d94l, and 3p3d104l configurations.

76 138 levels included in CI: Discrepancies with NIST up to 35% for the majority of levels

GRASP: 21 configurations 3d6, 3d54l, 3d55l, 3d44l2, 3d44l4l’ and 3p53d7 : 14 732 levels

14.732 levels included in CI: Significant discrepancies with NIST up to 26% for some levels

QRHF : radial orbitals (RO) are calculated quasi-relativistic Hartree -Fock and are supplemented with the

transformed radial orbitals (TRO) for 5 n 8 and all possible l (Bogdanovich et al. CPC 2002,2005).

1 563 846 levels included in CI with the QRHF code:Discrepances with NIST less than 3% for some levels

II. S-like Ar 2+

BPRM: CI limited to single and double excitations within n=3 complex; GRASP: J: 0±, 1±, 2±,3-,4-,5-. 24 terms

arising from the configurations: 3s23p4, 3s3p5, 3s23p33d and 3p6 for both BPRM and MCDF calculations

e-+ Ar2+(3s23p2 3P) Ar2+*(3s23p5, 3s23p43d, 3s3p6, 3s3p53d, 3s23p33d2, or 3s3p43d2)

Ar2+(3s23p4, 3s3p5, 3s23p33d, or 3s3p43d)

III. Mg-like S4+ AIP Conf. Proc, APiP Conf. Aprile 2016, Paris

Collision calculation has been performed keeping constant the target states number in the R-matrix expansion

(the lowest 17 target states) for the ICFT and MCDF/DARC approaches

ICFT ICFT ICFT

DARC DARC DARC

Rates comparison:

FAC-DW

UCL-DW

Coll. Strengths comparison:

FAC-DW : UCL-DW

Can. J. Phys. 93 (2015) 1413-19

XUV emission from the autoionizing levels in Al XI observed at the interaction of high intensity, short

pulse laser with Al target at nhelix test-bed facility at GSI;

Modeling of radiative decay rates for the high order intercombination transitions

1s2l2l’autoionizing levels 1s2l3l’ autoionizing levels Two electron transitions

Intercombination transitions

High order intercombination

transitions

High order two-electron transitions