Computational Chemistry

energy

H 2 CCH 2 + H 2 C CH 2 H 2 C CH 2 –

.

nonbonding level

bonding orbitals

antibonding orbitals

radical cation neutral radical anion

energy

++ – –

bonding orbitals

nonbonding orbitals

dication neutral dianion

energy

neutral radical

+.

a

b

c

nonbonding orbitals

bonding orbitals

cation anion

Fig. 4.19 FillingpMOs with electrons

4.3 The Application of the Schr€odinger Equation to Chemistry by H€uckel 135