"Heats of Formation and Vibrational Spectra of Two Isomers of S2F2. G2, G3, and CBS-QB3 Calculations" by David W. Ball

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Heats of Formation and Vibrational Spectra of Two Isomers of S2F2. G2, G3, and CBS-QB3 Calculations

Journal of Molecular Structure - THEOCHEM

David W. Ball, Cleveland State University

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Document Type

Article

Publication Date

5-1-2004

Disciplines

Physical Chemistry

Abstract

The optimized geometries, vibrational frequencies, and heats of formation of disulfur difluoride, FSSF, and thiothionyl fluoride, SySF2, have been determined using G2 theory, G3 theory, and a complete basis set method. Comparison to previously published values is made.

DOI

10.1016/j.theochem.2003.10.068

Citation Information

Ball, D. W. Heats of formation and vibrational spectra of two isomers of S2F2. G2, G3, and CBS-QB3 calculations. Journal of Molecular Structure: THEOCHEM 2004, 676, 15-18.