柱形纯氮分子N_(90)的计算研究

Computation study on cylinder-shaped pure nitrogen molecule N_(90)

本文对纯氮氮笼N_(90)(具有D3d对称性)的分子结构和能量在B3LYP/cc-p VDZ水平下进行计算研究。全面地解析了N_(90)分子的结构,并对它进行了Atoms In Molecule(AIM)分析。图形分析和数值分析结果表明,N_(90)分子内存在多个弱相互作用力。随后本文论述了这种弱作用力与分子构型之间的相互联系,指出了分子内的弱相互作用力是纯氮大分子N_(90)的热力学稳定的一个重要因素。

The structure and energies cylinder-shaped of N90 （wi th D3 d symmetry）are examined at the B3LYP /cc -p VDZ level in de-tail in this paper. To fully understand the bonding and the interactions in this cage molecule, Atom In Molecule （ AIM） analyses is performed. The results of graphical analysis and numeric analyses show that there exist a lot of weak interactions in the molecule. The relationships between these weak interactions and the configuration of molecule N 90 are discussed deeply. It is pointed out the dominant thermodynamic stability factor for the large cylinder-shaped N 90 is the inner-molecular weak interactions.