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Interaction of the SH+ ion with molecular hydrogen: Ab initio potential energy surface and scattering calculations
1Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218-2685, USA.
Abstract:
The potential energy surface describing the interaction of the SH+ ion in its ground X3Σ- 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.
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