Theoretical study of CS-containing molecules. I - AB initio Hartree-Fock predictions for C2S2

Details Theoretical study of CS-containing molecules. I - AB initio Hartree-Fock predictions for C2S2 Theoretical study of CS-containing molecules. I - AB initio Hartree-Fock predictions for C2S2

Mar 1986

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1986apj...302..488g&link_type=abstract

Astrophysical Journal, Part 1 (ISSN 0004-637X), vol. 302, March 1, 1986, p. 488-491. Research supported by the Universidad de Ch

Astronomy and Astrophysics

Astrophysics

1

Carbon Compounds, Hartree Approximation, Interstellar Chemistry, Molecular Clouds, Sulfides, Ground State, Molecular Orbitals, Potential Energy

Scientific paper

Calculations at the HF/4-31G level were performed for the C2S2 molecule. The ground state is predicted to be 3Σg- and is of diradical nature. The lowest lying ionic and excited states were also analyzed. It is concluded that formation of C2S2 involving CS species is possible only under the influence of ultraviolet excitation.

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