Interaction of the SH+ ion with molecular hydrogen: Ab initio potential energy surface and scattering calculations

摘要

The potential energy surface describing the interaction of the SH+ ion in its ground X-3 Sigma(-) electronic state with molecular hydrogen has been computed through restricted coupled cluster calculations including single, double, and (perturbative) triple excitations [RCCSD(T)], with the assumption of fixed bond lengths. The computed points were fit to an analytical form suitable for time-independent quantum scattering calculations of rotationally inelastic cross sections and rate coefficients. Representative sets of energy dependent state-to-state rotationally inelastic cross sections and rate coefficients are presented and discussed. A propensity to conserve the fine-structure label is observed, as expected from a formal analysis of the scattering equations. Published under license by AIP Publishing.