POTENTIAL SURFACES AND INTERMOLECULAR VIBRATIONAL FREQUENCIES OF HYDROGEN-CHLORIDE COMPLEXES

被引：32

作者：

AUGSPURGER, JD

DYKSTRA, CE

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 189卷 / 4-5期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(92)85206-P

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：

Electrical properties of hydrogen chloride have been calculated with high level ab initio methods, and the properties have been used to represent the weak bonding of hydrogen chloride in the molecular mechanics for clusters scheme. Calculated structures of dimer complexes correspond well with spectroscopic results, and interesting interconversion features of certain of the complexes have been predicted. Calculated harmonic frequencies for the weak modes of the complexes are reported along with transition dipoles.

引用

页码：303 / 310

页数：8

共 63 条

[61] MICROWAVE ROTATIONAL SPECTRUM, MOLECULAR-GEOMETRY, AND INTERMOLECULAR INTERACTION POTENTIAL OF THE HYDROGEN-BONDED DIMER OC-HCL [J].