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The geometry and force field of thioformaldehyde
被引:27
作者:
Carter, S
Handy, NC
机构:
[1] Univ Reading, Dept Chem, Reading RG6 2AD, Berks, England
[2] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
关键词:
D O I:
10.1006/jmsp.1998.7692
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
O56 [分子物理学、原子物理学];
学科分类号:
070203 ;
070304 ;
081704 ;
1406 ;
摘要:
A six-dimensional variational code, recently presented for the determination of the rovibrational energy levels of formaldehyde, has been used to refine a quartic potential surface of thioformaldehyde and simultaneously to optimize its geometry. The parameters have been adjusted to obtain as good agreement as possible with the known J = 0 vibrational energy levels and the corresponding observed J = 1 rotational lines of both H2CS and D2CS, where known. This is a highly nonlinear problem, and it is not possible to refine separately the geometry and force field. We have simultaneously optimized the HCS bond angle, the quadratic force field, and a partial cubic and quartic force field. Fermi and Coriolis resonances have been reproduced. The predicted geometry is CH = 1.0856 Angstrom, CS = 1.6110 Angstrom, HCS = 121.88 degrees. Predictions are made for overtones and combination bands of H2CS and D2CS. Furthermore, a prediction is made for the unobserved fundamental nu(5) of D2CS, which lies very close to 3 nu(6). (C) 1998 Academic Press.
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页码:263 / 267
页数:5
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