Ab initio molecular treatment for charge transfer by S 3+ ion on hydrogen

Abstract

Potential energy curves and coupling matrix elements of the one-electron capture by S 3+ ions in collision with atomic hydrogen have been determined at the multi-reference configuration interaction level of theory. These calculations show evidence of an untabulated S 2+(3s 23p3d) 3F 0 capture level, already pointed out by translational energy spectroscopy experiments, which is necessary to explain the charge transfer mechanism. Calculated cross-sections are in good agreement with the experimental measurements.