苯型烃的HMO-VB理论分析

Localized Structure of Bezenold Hydrocarbons Based on Spin-Spin Correlation Analysis

通过自旋相关分析,以投影Huckel波函数为近似基态波函数,计算了苯型烃的双电子自旋交替几率,与实验键长及前人的计算键长作了比较.给出了对基态波函数贡献最大的Kekule结构,其结果与共轭圈规则一致.

By means of projection Huckel wave function, probability for two electrons spin alternation of benzenoid hydrocarbons have been calculated. Linear relations between spin alternation probability and C-C experimental bond lengths and calculating ones have been obtained. The result is satisfactory. The most important Kekule valence structures have been given for ground state wave functions of bezenoid hydrocarbons, which is coincident with that obtained by conjugated circuits rule.