ANALYSIS OF THE STRUCTURES, INFRARED-SPECTRA, AND RAMAN-SPECTRA FOR THE METHYL, ETHYL, ISOPROPYL, AND TERT-BUTYL RADICALS

被引：98
|
作者：
PACANSKY, J
KOCH, W
MILLER, MD
机构：
[1] IBM Almaden Research Center, San Jose, California 95120-6099
[2] IBM Heidelberg Scientific Center, Institute for Supercomputing and Applied Mathematics, D-6900 Heidelberg, West Germany
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1991年 / 113卷 / 01期
关键词：
D O I：
10.1021/ja00001a046
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Extensive ab initio calculations are reported for the optimized geometries of the methyl, ethyl, isopropyl, and tert-butyl radicals. In addition, vibrational frequencies and infrared and Raman intensities are computed and compared with experimental infrared spectra of the series of radicals. The theoretical calculations are used to assign experimental vibrational spectra and elucidate the radical structure.
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页码：317 / 328
页数：12
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