首页> 外文期刊>journal of chemical physics >Deltahyphen;Potential Function Model. II. Aromatic Hydrocarbons
【24h】

Deltahyphen;Potential Function Model. II. Aromatic Hydrocarbons

机译:Deltahyphen;Potential Function Model. II. Aromatic Hydrocarbons

获取原文
           

摘要

The pi electrons are considered as following a onehyphen;dimensional network through the molecule as in the free electron model. The potential energy is taken as zero everywhere except at each pihyphen;carbon nucleus where it goes to minus infinity as a negative delta function. By a procedure of linear combination of atomic orbitals, suitably defined, exact solutions of the Schrouml;dinger equation are easily obtained. Negative onehyphen;electron energy levels, of which there may be as many as there are pihyphen;carbon nuclei, are interpreted as bound states, with energy zero or positive as ionized states.This model stands between the free electron model on the one hand and the LCAO molecular orbital model on the other. It goes beyond the former in that it can predict not only excitation energies and resonance energies, but also ionization potentials. It surpasses the latter in that exact solutions are obtainable. Numerical results are qualitatively of the right order of magnitude after adjustment of the strength of the delta function which is the one and only variable parameter.

著录项

获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号