THEORETICAL STUDY OF CS CONTAINING - MOLECULES. 11. AB INITIO HART~E FOCK CALCULATIONS FOR THE CS + HCS -+ (CS)2H+ REACTION

Abstract

The r;action CS (1 ~+) + HCS+ (1 ~+) -+ (CS)2H+ is analyzed through ab initio calculations at the 4-31G basis set level. The reaction is predicted to be exothermic by 19 Kcal mor1. The equilibrium geometry of the hydrogen-bonded complex (CS)2H+ has been established to be of Ca.V syrnmetry. The results suggest that (SC)2H+ could be an active species in sulphur interstellar chemistry.