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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3720

Title: THE ANHARMONIC-FORCE FIELD OF THIOFORMALDEHYDE, H2CS, BY AB-INITIO METHODS
Authors: MARTIN, Jan
FRANCOIS, Jean-Pierre
GIJBELS, R
Issue Date: 1994
Publisher: ACADEMIC PRESS INC JNL-COMP SUBSCRIPTIONS
Citation: JOURNAL OF MOLECULAR SPECTROSCOPY, 168(2). p. 363-373
Abstract: The quartic force field of thioformaldehyde has been calculated ab initio using large basis sets and augmented coupled cluster methods. Calculated fundamentals are in excellent agreement with experiment, as is the most important Coriolis coupling constant. Computed values for the anharmonicity, rovibrational coupling, and centrifugal distortion constants of the four isotopomers (H2CS)-S-32, (H2CS)-S-34, (HDCS)-S-32, and (D2CS)-S-32 have been reported. Predictions have been made for all vibrational transitions from the ground state to excited states with at most two quanta for these isotopomers, both using second-order perturbation theory corrected for Darling-Dennison resonance and using vibrational SCF-CI calculations. For (D2CS)-S-32, perturbation theory performs quite well; for the other isotopomers, performance is poorer for states involving excitation of the out-of-plane bend and, for the (H2CS)-S-32 and (H2CS)-S-34 isotopomers, also for the antisymmetric bend that is in severe Coriolis resonance with it. A possible explanation has been suggested. (C) 1994 Academic Press, Inc.
Notes: UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3720
DOI: 10.1006/jmsp.1994.1285
ISI #: A1994PU60800015
ISSN: 0022-2852
Type: Journal Contribution
Appears in Collections: Research publications

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