ENERGIES, STRUCTURES, AND VIBRATIONAL FREQUENCIES OF FCS AND CLCS

被引：9

作者：

CHAN, WT

GODDARD, JD

机构：

[1] Guelph-Waterloo Centre for Graduate Work in Chemistry, Department of Chemistry and Biochemistry, University of Guelph, Guelph

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 173卷 / 2-3期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/0009-2614(90)80067-N

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 energies, geometries, and vibrational frequencies of the experimentally uncharacterized fluorothioformyl, FCS, and chlorothioformyl, ClCS, radicals are predicted from ab initio theory. Theoretical results for the thiocarbonyl halides, F2CS and Cl2CS, are presented for calibration of the methods against experiment. Spin contamination in the unrestricted Hartree-Fock (UHF) wavefunctions of the radicals caused difficulties with the predictions of structures and vibrational frequencies at the UHF and unrestricted second-order Møller-Plesset (UMP2) levels. © 1990.

引用

页码：139 / 144

页数：6

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