+ c1 1+ c2 2
c1 1 c2 2
s p p
Schrödinger
E H
∫ 12d ∫ 2
2d ∫ m2d 1
m2
m
-
∫ 1H 1d ∫ 2H 2d ∫ mH md
2p
∫ m nd Smn
Smn m n
2p 0.3
∫ 1H 2d ∫ 2H 1d ∫ mH nd Hmn =
Hmn
m n Smn
H
c1(H11 ES11) c2(H12 ES12) = 0
c1(H21 ES21) c2(H22 ES22) = 0
H11 ES11 H12 ES12
H21 ES21 H22 ES22
= 0
(S, 0.3)
S = 0
: 2p
,
S:
A:
Pauli Hund
2
0
sp2 2p
( ) ( )
Hückel
E E
Smn = 0
Hmn =
Hmn = (C
mC
n)
0((Cm
Cn
S, A, S, A···
0, 1, 2, ···
n sp2
n p n+1
n = 3 = 180÷4 = 45°
HOMO-LUMO
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