用量子化学从头计算法研究了HCN、HNC分子与H原子和电子加成生成的H_2CN自由基异构体的最低总能量构象和净电荷分布。
Using ab initio method, the minimum energy conformations and netcharge distribution have been studied for H_2CN radical isomers formed by addition ofa H atom (or an electron) to HCN (or HNC) molecule.
本文根据实验数据和电子效应理论，解释了取代苯甲酸三个同分异构体之间酸性强弱的原因。
This article is based on the experimental datas and electron effects. In this paper, we discussed which acidity of three substitutional benzoic acids were stronger and the reason of that.
采用密度泛函方法优化得到了二个新的HSP (S) S连接方式的异构体，并对它们的几何结构与电子结构进行了讨论。
Two novel isomers of HPS3 system which have HSP (s) s connectivity are obtained by means of density functional methods, while their geometries and electronic structures are predicted.
采用密度泛函方法优化得到了二个新的HSP (S) S连接方式的异构体，并对它们的几何结构与电子结构进行了讨论。
Two novel isomers of HPS3 system which have HSP (s) s connectivity are obtained by means of density functional methods, while their geometries and electronic structures are predicted.
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