Abstract
An accurate ground-state intermolecular potential energy surface (PES) was calculated for the HCS–H complex. The surface was constructed from 3023 ab initio energies, computed with explicitly correlated coupled-cluster theory, CCSD(T)-F12b, with extrapolation to the complete basis set limit (VTZ-F12/VQZ-F12). The new 4D PES was used to compute rovibrational energies, rotational constants, and close-coupling quantum scattering calculations at low collision energies. A symmetry-adapted Lanczos algorithm was used to variationally compute the low-lying rovibrational bound states. Rotational constants for states of two isomers were determined from the energy levels and reported in hopes of motivating experiments. The rotationally inelastic state-to-state cross sections of HCS by collision with para- and ortho-H were computed and compared, and trends and propensities are discussed.
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Acknowledgments
This paper is dedicated to Professor John Stanton, whose predictions have frequently challenged or motivated experimental measurements.
Disclosure statement
No potential conflict of interest was reported by the author(s).