A practical valence bond method called VB-MP2 is presented .

提出了一种经济实用的 价 键计算 方法VB-MP2方法。

The effects of magnetic field on the valence bond property of the double-quantum-dot molecule are numerically studied by the finite element method . The perturbation approach is adopted because of the absence of cylindrical

利用有限元 方法和微 扰理论，研究了均匀弱磁场对量子点分子 电子 结构

Valence Bond Structure Function and Bonded Function ⅰ . Theoretical Method and Application to Methane

价 键结构函数与键函数Ⅰ.理论 处理及甲烷的应用实例

The relationship between bond valence and bond covalency has been investigated by a semiempirical method .

用一种半经验 方法研究了固体材料中键 电荷 与 键共价性的关系。

Through the ionization energy of the valence shell and the energy of the valence bond orbital the new scale of the electronegativity of 90 elements in the Periodic Table has been established by the effective nuclear ~ charge number method .

通过价层电离能、 价 键轨道能量用有效核电荷数 法建立了周期表中90种元素的电负性新标度。

The Treatment of Big Basis Sets in Valence Bond Method

大基组在 价 键 计算中的处理

In the light of the computational results of spin-coupled valence bond method a new model of aromaticity of benzenoid hydrocarbons-the symmetric coupling circuit ( SCC ) model-is proposed ; and this model involves concept SCC SCC structure and SCC method .

根据自旋偶 合价 键 法计算结果，提出苯型烃的芳香性新模型&对偶圈（SCC）模型，它包括SCC概念、SCC结构及SCC法；