THE GENERAL HARMONIC FORCE-FIELD OF METHYL-FLUORIDE

被引：0
|
作者：
LAW, MM
DUNCAN, JL
MILLS, IM
机构：
[1] UNIV ABERDEEN, DEPT CHEM, MESTON BLDG, MESTON WALK, ABERDEEN AB9 2UE, SCOTLAND
[2] UNIV READING, DEPT CHEM, READING RG6 2AD, BERKS, ENGLAND
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1992年 / 92卷
关键词：
D O I：
暂无
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 complete general harmonic force field of methyl flouride was recalculated using the most recent literature frequency, Coriolis zeta and centrifugal distortion data for (CH3F)-C-12, (CH3F)-C-13, (CD3F)-C-12, (CHD2F)-C-12 and (CH2DF)-C-12. The anharmonic corrections applied to the observed frequency data and the adopted molecular geometry are considered to be more realistic than those used hitherto. There is excellent overall agreement between the fitted force constants and the highest quality ab initio force field currently available.
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页码：323 / 331
页数：9
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