Interaction of the H2S molecule with molecular hydrogen: Ab initio potential energy surface and scattering
1Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218-2685, USA.
Abstract:
The potential energy surface describing the interaction of H2S with molecular hydrogen has been computed through explicitly correlated coupled cluster calculations including single, double, and (perturbative) triple excitations [CCSD(T)-F12a], with the assumption of fixed molecular geometries. 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.
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