Theoretical study of the thioformyl ion

Details Theoretical study of the thioformyl ion Theoretical study of the thioformyl ion

Mar 1978

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1978apj...220..739w&link_type=abstract

Astrophysical Journal, Part 1, vol. 220, Mar. 1, 1978, p. 739-741.

Astronomy and Astrophysics

Astrophysics

10

Interstellar Chemistry, Molecular Ions, Molecular Rotation, Molecular Structure, Organic Sulfur Compounds, Quantum Mechanics, Deuterium Compounds, Formic Acid, Hartree-Fock-Slater Method

Scientific paper

The equilibrium structure of the thioformyl ion has been determined from an ab initio matrix Hartree-Fock calculation, and an estimated rotation constant has been derived. A rotation constant of 21.7 GHz is obtained for HCS(+); the corresponding constant for DCS(+) is 18.3 GHz. If the vibration-rotation interaction constants for HCS(+) are assumed to be the same as those for HCP, then the rotation constant is 21.6 GHz, while the vibration-rotation constants of DCP give a rotation constant of 18.3 GHz for DCS(+).

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