单取代苯的多重散射Xα研究

A MS Xα Study Of Monosubstituted Benzenes

多重散射Xα方法讨论了氟苯、苯胺、硝基苯和苯腈的电离能、π轨道的电荷分布、π轨道的系数及等值图形.表明多重散射Xα方法的波函数和电荷分布在描述取代苯活化位置方面存在某种局限性,讨论了改善的可能途径.

The ionization potentials,πcharge distribution,πorbital coefficients and contourmaps of fluorobenzene,aniline,nitrobenzene and benzonitrile are studied using MS Xamethod.Results are compared with those of ab initio caleulations as well as experiments.It is indicated that there are some limitations of MS Xαwavefunotions in desoribing vividpositions of substituted benzenes.Some possible improvements are disoussed.