+ 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

,

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

HOMO-LUMO