THE PECULIAR POTENTIAL SURFACE OF THE CARBON-DIOXIDE DIMER

被引：15

作者：

DOMANSKI, KB ^{[1
]}

KITAO, O ^{[1
]}

NAKANISHI, K ^{[1
]}

机构：

[1] KYOTO UNIV,FAC ENGN,DEPT IND CHEM,KYOTO 60601,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 199卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85004-T

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 intermolecular potential surface was constructed for the carbon dioxide dimer for use in molecular simulations of the fluid state, including the super-critical region. During this procedure, peculiar potential curves were found for several specific configurations. There exist one maximum at the long distance region and one minimum at the short distance near 3.3 angstrom. This peculiar minimum appeared after including the electronic correlation effect. The origin of this minimum is discussed in detail.

引用

页码：525 / 529

页数：5

共 10 条

[1] N-2-N-2 INTERACTION POTENTIAL FROM ABINITIO CALCULATIONS, WITH APPLICATION TO THE STRUCTURE OF (N-2)2 [J].