() (VB)

1.

. , VB
,
.
2.
( ).
3. .
4
.

, .


(overlapping), ,
.
,
,
. ,
(BMO) (AMO).

.

.

.
, , ,
.


,
( ,
Pauli, Hund). ,
(
spin) .

,
, .

1. .
2. .
3.

.

. px+py . . px+s
. . pz+s ,
.




.

Schrdinger
2+.
( )
.

(Linear Combination
of Atomic Orbitals, LCAO).

 (bonding molecular
orbital, BMO)

,

.
(antibonding
molecular orbital, AMO)


,
(
).

 LCAO 2

 9.5
() * ().

 2+

2+ : (1s)1

2 : (1s)2

 He2+

He2+ : (1s)2(*1s)1
: = (2-1) /2 = 1/2

 He2

He2 : (1s)2(*1s)2
: = (2-2) /2 = 0


( ) 2

 9.15


2p


.



, .. s+s, s+p,
s+d, pz+pz, dz2+dz2


()
, .. py+py, px+px, px+dxz, dyz+dyz.

 (gerade, g)

.

(ungerade, u)

.

 9.19
(g) (u) .

 9.21
2s 2p 2
,
.

 ,
2s 2p

 2s 2p


, 2s
2p .


, 2s
2p

 (Li2): (1s)2(*1s)2(2s)2

 (Be2): (1s)2(*1s)2(2s)2(*2s)2

 (B2): (1s)2(*1s)2(2s)2(*2s)2(2p)1(2py)1

C2: (1s)2(*1s)2(2s)2(*2s)2(2p)2(2py)2

 : . , .,
. .

N2: (1s)2(*1s)2(2s)2(*2s)2(2p)2(2py)2(2pz)2

2: (1s)2(*1s)2(2s)2(*2s)2(2pz)2 (2p)2(2py)2(*2p)1(*2py)1

 (
)-

:
1.

(highest occupied molecular orbital, HOMO)
2.

(lowest unoccupied molecular orbital,
LUMO)

(frontier orbitals).

 (
)

.
(

)

 (LiH)

 (HF)

 9.49
LiF.