Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1409860 | Journal of Molecular Structure | 2010 | 5 Pages |
Abstract
The ab initio structure of dimethylsulfide is calculated at the CCSD(T) level of theory using a basis set of quadruple-ζ quality which takes into account the core correlation. The quadratic, cubic and semi-diagonal quartic force field of dimethylsulfide is calculated at the MP2 level of theory employing a basis set of triple-ζ quality. A semi-experimental equilibrium structure is derived from experimental ground-state rotational constants and rovibrational interaction parameters calculated from the ab initio force field. In spite of a very large number of isotopologues, the position of the in-plane hydrogens is poorly defined. This is explained by the small b-coordinate of these atoms. The problem is solved using the merged least-squares method where the input data are the semi-experimental and the ab initio structures.
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Authors
J. Demaison, L. Margulès, H.D. Rudolph,