Natural bond orbital analysis was performed to reveal the origin of the interaction.

由自然键轨道分析揭示了相互作用的本质。

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Natural bond orbital analysis shows that these H-bonds can be interpreted with the theory of inter-and intra-molecular hyperconjugation and rehybridization.

自然键轨道分析表明分子内与分子间超共轭和重杂化理论可以解释这些氢键的形成机制。

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In addition, we introduced the natural bond orbital (NBO) methods, which is increasingly important in bonding analysis and can be used for DFT methods.

另外，我们介绍了自然键轨道(NBO)方法，这种方法在成键分析中显示越来越重要的作用，并能够结合用于DFT方法中。

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