价键法

在前面一节，我讨论了价键法&电子配对理论。

In the preceding section we discussed the valence bond ( vb ) or electron-pair theory of bonding .

采用从头算价键法对He2基态势能的研究

An ab initio valence bond study of the Grouned state of he 2 molecule

价键法明显依赖经典的定域结构。

In the valence bond treatment , explicit recourse is made to classical , localize bond structure .

经典著作在某领域内最有权威的著作价键法明显依赖经典的定域结构。

A work recognized as definitive in its field . In the valence bond treatment , explicit recourse is made to classical , localized bond structure .

团簇的第一原理分子动力学计算研究：价键优选法

First-principle molecular dynamics study of clusters : optimum valence bond scheme

使用价键优选法，在较小的计算量下，系统地得到了二、三周期元素团簇体系（直到四原子为止）关键结构的性质。

Using optimum valence bond scheme which reduces the computation effort , we study systematically the properties of the critical structures ( critical points ) of small clusters ( up to four atoms ) of elements in the second and third row of the periodic table .