THEORETICAL STUDY OF CS-CONTAINING MOLECULES I. AB INITIO HARTREE-FOCK PREDICTIONS FOR C2S2

Abstract

Calculations at the HFj4-31G level were performed for the C2S2 molecule. The ground state is predicted to be 3Lg - and is of di radical nature. The lowest lying ionic and excited states were also analyzed. We conclude that formation of C2S2 involving CS species is possible only under the influence of ultraviolet excitation. Subject headings: interstellar: molecules - molecular processes