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1·Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction.

由自然键轨道(NBO)分析揭示了相互作用的本质。

2·Theories of nature bond orbital(NBO)and atoms in molecules (AIM) were used to discuss bond nature and relative stabilities of such conformers.

利用自然键轨道理论（NBO）和分子中的原子理论（AIM）分析了这些异构体的成键特征、相对稳定性。

3·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。