AN MP2 STUDY OF THE C2H2 ... CO COMPLEX AND ITS ISOTOPOMERS

被引：9

作者：

DEALMEIDA, WB ^{[1
]}

CRAW, JS ^{[1
]}

机构：

[1] UNIV SYDNEY,DEPT THEORET CHEM,SYDNEY,NSW 2006,AUSTRALIA

来源：

CHEMICAL PHYSICS | 1993年 / 169卷 / 02期

关键词：

D O I：

10.1016/0301-0104(93)80076-L

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 equilibrium geometry and infrared spectra for the five isotopomers of the linear weakly bound complex between the C2H2 and CO monomeric units have been calculated at the MP2 (Moller-Plesset second-order perturbation theory) level employing the [5s4p1d/3s1p] basis set. The energy barrier for interconversion between the DCCH...CO and HCCD... CO configurations is evaluated with the HCCD...CO isotopomer predicted to be the more stable form. The dipole moment and nuclear-quadrupole coupling constant are also calculated. There is good agreement with a recent experimental study.

引用

页码：185 / 193

页数：9

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