AN ABINITIO STUDY OF THE CO2 ... C2H2 BINARY COMPLEX

被引：25

作者：

DEALMEIDA, WB

机构：

[1] Department of Chemistry, UMIST, Manchester, M60 1QD

来源：

CHEMICAL PHYSICS | 1990年 / 141卷 / 2-3期

关键词：

D O I：

10.1016/0301-0104(90)87065-J

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The carbon dioxide-acetylene binary complex has been investigated at the ab initio SCF/4-31 G, SCF/D95 and SCF/6-31G** level of theory. Two stationary points have been located on the potential energy surface (PES): the "parallel" and "linear" structures. Harmonic vibrational frequencies, IR and Raman intensities have been calculated analytically. Rotational constants and the intermolecular harmonic force field are also given. The SCF/4-31G results are shown to be in very good agreement with recent experimental gas-phase near-infrared spectroscopic studies. © 1990.

引用

页码：297 / 309

页数：13

共 29 条

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