THE HARMONIC FORCE-FIELD OF BENZENE CALCULATED BY LOCAL DENSITY FUNCTIONAL THEORY

被引：13

作者：

BERCES, A

ZIEGLER, T

机构：

[1] Department of Chemistry, The University of Calgary, Calgary

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 203卷 / 5-6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)85316-G

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 (DF) calculations have been carried out on the in-plane harmonic frequencies and valence force field of benzene. The calculated force constants are in excellent qualitative agreement with previous scaled ab initio forcefields. Harmonic frequencies are predicted with an average deviation of 16.7 cm-1 (1.5%) for the frequencies, not including CH stretching modes. The present study is at variance with a previous DF investigation of Albertazzi and Zerbetto, where the calculated force constant differed considerably from those obtained by scaled ab initio methods.

引用

页码：592 / 597

页数：6

共 35 条

[1] LOCAL DENSITY FUNCTIONAL THEORY CALCULATION OF THE INPLANE FORCE-FIELD AND VIBRATIONAL FREQUENCIES OF CONJUGATED MOLECULES - BENZENE AND OCTATETRAENE [J].