【摘要】 在CNDO/2基础上,考虑到内层电子校正,对一些小分子的键鞍点、环鞍点等量子扑学性质做了计算与讨论,取得了和Bader等在从头算基础上的结果定性一致的结论。更多还原

【Abstract】 The topological analysis on the electronic density distributions of which based on CNDO calculations has been studied. Adding the inner-electron contri-bution the total charge distributions were obtained, on which the topblbgical properties of small molecules and B2H6 (bridge), CH5+ were discussed. The results of calculations in this paper are accordant with the conclusions of Barter’s work qualitatively.更多还原