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。

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

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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。

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

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