NXB i hc quc gia H Ni 2006. 188 tr.

T kho:.

Ti liu trong Th vin in t H Khoa hc T nhin c th c s dng cho

mc ch hc tp v nghin cu c nhn. Nghim cm mi hnh thc sao chp, in

n phc v cc mc ch khc nu khng c s chp thun ca nh xut bn v

tc gi.

Mc lc

LI NI U................................................................................................................................... 3 Chng 1 ........................................................................................................................................... 4 C s ca c hc lng t rt gn .................................................................................................. 4

1.1 L thuyt tm lc............................................................................................4 1.1.1 nh ngha ton t ......................................................................................................4 1.1.2 Ton t tuyn tnh.......................................................................................................4 1.1.3 Phng trnh hm ring v tr ring .........................................................................4 1.1.4 H hm trc chun .....................................................................................................5 1.1.5 H hm y .............................................................................................................5 1.1.6 Ton t Hermite..........................................................................................................5 1.1.7 H tin .....................................................................................................................5 1.1.8 iu kin hai i lng vt l c gi tr ng thi xc nh cng mt trng

thi................................................................................................................................7 1.1.9 Mt s biu thc cn ghi nh .....................................................................................8

1.2 Bi tp p dng ................................................................................................9 1.3 Bi tp cha c li gii .................................................................................39

Chng 2 ......................................................................................................................................... 42 p dng c hc lng t vo cu to nguyn t.......................................................................... 42

2.1 L thuyt tm lc..........................................................................................42 2.1.1 Electron chuyn ng trong ging th.....................................................................42 2.1.2 Bi ton nguyn t hiro trong trng xuyn tm................................................43

2.2 Bi tp p dng ..............................................................................................49 Chng 3 ......................................................................................................................................... 92 P DNG C HC LNG T VO CU TO PHN T ................................................ 92

3.1 L thuyt tm lc..........................................................................................92

Gio trnh Nhp mn ha lng t Lm Ngc Thim L Kim Long

3.1.1 Khi qut chung........................................................................................................92 3.1.2 Phng php lin kt ho tr (VB - Valence Bond) ..............................................93 3.1.3 Phng php obitan phn t (MO-Molecular Orbital) ........................................94 3.1.4 Phng php HMO (Hckels Molecular Orbital) ................................................95 3.1.5 S MO ().............................................................................................................96

3.2 Bi tp p dng ..............................................................................................97 3.3 Bi tp cha c li gii ................................................................................149

Chng 4 ....................................................................................................................................... 153 NG DNG L THUYT NHM TRONG CU TO CHT .............................................. 153

4.1 L thuyt tm lc........................................................................................153 4.1.1 Khi nim v i xng ............................................................................................153 4.1.2 Cc yu t i xng v cc php i xng phn t..............................................153

4.2 Khi nim v nhm......................................................................................154 4.2.1 nh ngha................................................................................................................154 4.2.2 Nhm im i xng...............................................................................................154

4.3 Biu din nhm ............................................................................................154 4.4 Biu din kh quy (KQ) v biu din bt kh quy (BKQ).......................155

4.4.1 Biu din kh quy (vit tt-KQ, k hiu l: )......................................................155 4.4.2 Biu din bt kh quy (k hiu j).........................................................................156 4.4.3 c biu ca biu din ............................................................................................156

4.5 Bi tp p dng ............................................................................................156 4.6 Bi tp cha c li gii ................................................................................183

Chng 5 ....................................................................................................................................... 186 KHI QUT V PH PHN T .............................................................................................. 186

5.1 L thuyt tm lc........................................................................................186 5.1.1 Khi nim chung .....................................................................................................186 5.1.2 Cc dng ph phn t.............................................................................................186 5.1.3 Ph quay ca phn t 2 nguyn t ........................................................................187 5.1.4 Ph dao ng ca phn t 2 nguyn t .................................................................188 5.1.5 Ph quay - dao ng ca phn t hai nguyn t..................................................188 5.1.6 Ph electron ca phn t 2 nguyn t...................................................................189 5.1.7 Ph cng hng t ht nhn ..................................................................................189

Bi tp p dng.............................................................................................................191 Bi tp cha c li gii................................................................................................214

3

LI NI U

Do tnh tru tng v phc tp ca mn Ho hc lng t nn vic ging dy l thuyt

phi gn lin vi vic gii cc bi tp. lm c cc dng bi tp ngi c phi hiu tht k l thuyt v bit cch vn dng n vo tng trng hp c th. Cun bi tp Nhp mn ho lng t ra i nhm p ng yu cu ny.

Cng nhm gim bt phn no kh khn trong qu trnh gii bi tp, trong mi chng ca sch chng ti li chia lm 3 mc:

A. L thuyt tm lc B. Bi tp p dng C. Bi tp cha c li gii Cc dng bi tp trong cc chng ca cun sch l ni dung ging dy m cc tc

gi s dng nhiu nm cho sinh vin nm th 3 v cao hc ti khoa Ho, Trng i hc Khoa hc T nhin - i hc Quc gia H Ni.

Cun sch ca chng ti bin son ln u chc chn cn nhiu thiu st, rt mong cc kin ng gp ca c gi cun sch ngy cng tt hn.

H Ni, ngy 20 thng 11 nm 2004

Cc tc gi

4

Chng 1

C s ca c hc lng t rt gn

1.1 L thuyt tm lc

L thuyt c hc lng t (CHLT) xut hin vo na u ca th k XX lm thay i c bn quan nim v th gii vi m v c tc ng khng nh n nhiu ngnh khoa hc k thut hin i, trong c ho hc.

CHLT c xy dng bng mt h cc tin da trn mt lot cc cng c ton, trong s ton t gi mt v tr quan trng.

1.1.1 nh ngha ton t

Mt php tnh no cn thc hin ln mt hm ny cho mt hm khc c gi l ton t. Gi l ton t tc dng ln hm f(x) cho hm g(x) ta vit: f(x) = g(x)

Trong s cc thuc tnh ca ton t th tch ca hai ton t l quan trng nht: [ A,B ] = 0, tc l A B = B A ; A v B giao hon vi nhau.

[ A,B ] 0, tc l A B B A ; A v B khng giao hon vi nhau.

1.1.2 Ton t tuyn tnh

Ton t A l tuyn tnh nu chng tho mn cc iu kin: A (cf) = c A f

A (f1 + f2) = A f1 + A f2

hoc A (c1f1 + c2f2) = c1 A f1 + c2 A f2

1.1.3 Phng trnh hm ring v tr ring

Phng trnh dng: A f = af gi l phng trnh hm ring, tr ring. y: f l hm ring ca ton t A .

a l tr ring. Nu ng vi mi tr ring ta c mt hm ring xc nh th ph tr ring thu c

khng b suy bin. A 1f1 = a1f1 A 2f2 = a2f2 . . . . . . A nfn = anfn

5

Nu tn ti mt dy cc hm ring khc nhau cng ng vi mt tr ring a th ta ni ph tr ring thu c b suy bin.

A f1 = af1 A f2 = af2 . . . . . . A fn = afn

1.1.4 H hm trc chun

H hm trc giao v chun ho kt hp vi nhau v c biu din di dng h hm trc chun:

*i j i j ijf f f f d = = (enta Kronecker)

i j0 khi i j h t rc giao 1 khi i j h chun ho

==

1.1.5 H hm y

H hm f1(x), f2(x) ... fn(n) c gi l h hm y nu mt hm bt k (x) c th khai trin thnh chui tuyn tnh ca cc hm trn, ngha l:

(x) = c1f1(x) + c2f2(x) + ... + cnfn(n) = n

i ii 1

c f (x)=

ci - h s khai trin; fi - h hm c s.

1.1.6 T