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Energies, structures, and vibrational frequencies of FCS and CICS

โœ Scribed by Wai-To Chan; John D. Goddard

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
504 KB
Volume
173
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The energies, geometries, and vibrational frequencies of the experimentally uncharacterized fluorothioformyl, FCS, and chlorothioformyl, CICS, radicals are predicted from ab initio theory. Theoretical results for the thiocarbonyl halides, F&S and CI,CS, are presented for calibration of the methods against experiment. Spin contamination in the unrestricted Hat-tree-Fock (UHF) wavefunctions of the radicals caused diffkulties with the predictions of structures and vibrational frequencies at the UHF and unrestricted secondorder Moller-Plessct (UMP2) levels.

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