LARGE BASIS-SET STUDY OF THE STABILITY OF (H2S)(2) - THE IMPORTANCE OF 3D FUNCTIONS IN WEAK INTERACTION OF 2ND ROW MOLECULES

被引：25

作者：

DEOLIVEIRA, G

DYKSTRA, CE

机构：

[1] Department of Chemistry, Indiana University-Purdue University Indianapolis, Indianapolis, IN 46202

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 243卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(95)00792-3

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：

Correlated ab initio calculations on the stability and structure of the weakly bound dimer of H2S have been carried with extended basis sets. One sulfur 3d function is deficient for describing electrical interaction and dispersion. This is partly masked by an exaggeration of permanent moment interaction opposing an undervaluation of dispersion. With three 3d functions, the interaction is fairly stable with respect to further basis enlargement including the addition of 4f functions. The highest level results give an interaction energy of about 500 cm(-1) and an equilibrium center-of-mass separation distance of 4.08 Angstrom.

引用

页码：158 / 164

页数：7

共 27 条

[1] STRUCTURES, HARMONIC FREQUENCIES AND INFRARED INTENSITIES OF THE DIMERS OF H2O AND H2S [J].