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。

youdao

Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.

利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N - H…O蓝移氢键进行了详细的研究。

youdao