• 分子轨道理论中的相互作用一种简单直接电子相关计算方法 ,显然方法可以应用于价键方法中 。

    The energy of electronic ground of BO and BO molecule has been calculated by means of configuration interaction method.

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  • 测试计算表明,该方法保持价键方法特点,且计算结果比传统的使用芯-价分离技术的价键方法较大的改善。

    Testing calculations show that VB-MP2 method has the qualities of a VB method along with a quantitative advantage over VB-only method in comparison with traditional core-valence separation.

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  • 测试计算表明,该方法保持价键方法特点,且计算结果比传统的使用芯-价分离技术的价键方法较大的改善。

    Testing calculations show that VB-MP2 method has the qualities of a VB method along with a quantitative advantage over VB-only method in comparison with traditional core-valence separation.

    youdao

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