THE ANHARMONIC CONSTANTS FOR A SYMMETRICAL-TOP

被引：32

作者：

WILLETTS, A

HANDY, NC

机构：

[1] University Chemical Laboratory, Cambridge, CB2 1EW, Lensfield Road

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 235卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(95)00143-R

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 purpose of this Letter is to validate the formulae of Pliva for the anharmonic constants of a symmetric top molecule. Special attention is paid to molecules with high-order principal axes. Calculations have been performed on molecules with principal axes of order four (SF5CI) and six (C6H6). Values for the anharmonic constants of C6H6 are compared with the earlier values of Maslen, Handy, Amos and Jayatilaka.

引用

页码：286 / 290

页数：5

共 14 条

[1] AMOS RD, 1992, CADPAC CAMBRIDGE ANA
[2] [Anonymous], 1986, AB INITIO MOL ORBITA
[3] [Anonymous], 1982, MOL VIBRATIONAL ROTA
[4] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[5] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) : 716 - +
[6] Gaw J.F., 1991, ADV MOL VIBRATIONS C, P169
[7] QUARTIC ANHARMONIC POTENTIAL FUNCTION OF POLYATOMIC MOLECULES
HENRY, L
AMAT, G
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1965, 15 (02) : 168 - &
[8] HENRY L, 1960, J MOL SPECTROSC, V5, P319
[9] HIGHER ANALYTIC DERIVATIVES .4. ANHARMONIC EFFECTS IN THE BENZENE SPECTRUM
MASLEN, PE
HANDY, NC
AMOS, RD
JAYATILAKA, D
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (06) : 4233 - 4254
[10] Mills I.M., 1972, MOL SPECTROSCOPY MOD

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