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|Title: ||THE ANHARMONIC-FORCE FIELD OF THIOFORMALDEHYDE, H2CS, BY AB-INITIO METHODS|
|Authors: ||MARTIN, Jan|
|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.|
|ISI #: ||A1994PU60800015|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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