THEORETICAL-STUDY OF THE CH3SOO RADICAL

被引：21
|
作者：
MCKEE, ML
机构：
[1] Department of Chemistry, Auburn University, Auburn
来源：
CHEMICAL PHYSICS LETTERS | 1993年 / 211卷 / 06期
关键词：
D O I：
10.1016/0009-2614(93)80157-K
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 binding energy of CH3SOO with respect to CH3S and O2(3SIGMA(g)-) has been examined at three levels of theory. Only the highest level, modified G1 theory, is able to describe the S-O interaction adequately. Vibrational frequencies are reported at the MP2/6-31G(d) level as an aid to possible identification of the complex. The O-O stretch at 1162 cm-1 is predicted to be the most intense band in the IR spectrum.
引用
收藏
页码：643 / 648
页数：6
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