Geometries of the ground and first excited triplet states of thioformaldehyde
- 15 November 1981
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 59 (22) , 3200-3203
- https://doi.org/10.1139/v81-468
Abstract
The geometries of the S0 and T1 states of thioformaldehyde are determined by ab initio SCF calculations with Gaussian basis sets ranging from minimal to double ζ plus both diffuse and polarization functions. The ground state geometries are all in reasonable agreement with experiment but for the n → π* triplet state split valence or double ζ basis sets yield unreasonably long CS bond distances.Keywords
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