CALCULATED INFRARED INTENSITIES FOR THE BENDING MODE IN SOME SMALL LINEAR-MOLECULES

被引：24

作者：

CHONG, DP

BREE, AV

机构：

[1] Department of Chemistry, University of British Columbia, Vancouver, BC V6T 1Z1

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 210卷 / 4-6期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/0009-2614(93)87051-4

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：

Density functional theory was used to compute electric dipole moment derivatives along bending coordinates for the linear molecules HCN, DCN, FCN, ClCN, CO2, OCS, CS2, N2O, C2H2, C2D2 and C2N2. The infrared intensities obtained in this way are in better agreement with experimental values than provided by earlier calculations.

引用

页码：443 / 447

页数：5

共 48 条

[1] SCF DIPOLE-MOMENT DERIVATIVES, HARMONIC FREQUENCIES AND INFRARED INTENSITIES FOR C2H2 AND C2H4 [J].