AN ABINITIO EXAMINATION OF THE HARMONIC FREQUENCIES OF ETHYLENE AND ITS ISOTOPOMERS

被引：20

作者：

CHOUGH, SH

PANCHENKO, YN

BOCK, CW

机构：

[1] CHONNAM NATL UNIV,KWANGJU 500757,SOUTH KOREA

[2] PHILADELPHIA COLL TEXT & SCI,DEPT CHEM,PHILADELPHIA,PA 19144

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1992年 / 272卷

关键词：

D O I：

10.1016/0022-2860(92)80031-C

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 results of a complete MP2/6-31G geometry optimization and harmonic force field computation of ethylene are reported. The empirical scale factors necessary to correct the computed force field at this level are found using the experimental frequencies of ethylene, corrected for anharmonic effects. The scaled quantum mechanical force field was then used to calculate the harmonic vibrational frequencies of nine other isotopomers of ethylene. The contribution of anharmonic effects into the scale factors is also discussed. The correctness of the experimental harmonic frequency assignments is confirmed for ten isotopomers of ethylene.

引用

页码：179 / 186

页数：8

共 26 条

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