Density functional (B3LYP) and the second-order Moller-Plesset (MP2) theoretical method investigate the geometric configurations of the D•••CO (D=He, Ne, Ar, Kr and Xe) complexes

被引：0

作者：

Yuan Kun ^{[1
]}

Zhu Yuancheng ^{[1
]}

Liu Liu ^{[1
]}

机构：

[1] Tianshui Normal Univ, Coll Life Sci & Chem, Tianshui 741001, Peoples R China

来源：

CHEMICAL, MATERIAL AND METALLURGICAL ENGINEERING III, PTS 1-3 | 2014年 / 881-883卷

关键词：

Density functional; The second-order Moller-Plesset; Geometric configurations; van der Waals complexes;

D O I：

10.4028/www.scientific.net/AMR.881-883.187

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Density functional (B3LYP) and the second-order Moller-Plesset (MP2) theoretical method with different basis sets are used to investigate the geometric configurations of the D center dot center dot center dot CO (D=He, Ne, Ar, Kr and Xe) complexes. The results showed that C end of the CO molecule can close and interact with D atom and form stable van der Waals complex, so does the O end of the CO molecule. It is suggested that the interaction between CO and D atom is not electrostatic interaction in nature. The harmonic frequency analyses and Mulliken charge distributions of five complexes were performed at the MP2/aug-cc-pvtz/DGDZVP level.

引用

页码：187 / 191

页数：5

共 6 条

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