An accurate ground-state intermolecular potential energy surface (PES) was calculated for the HCS+ -H2 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 (Formula presented.) by collision with para- and ortho-H2 were computed and compared, and trends and propensities are discussed.
- Inelastic Scattering,
- ISM,
- PES,
- Rovibrational
Available at: http://works.bepress.com/richard_dawes/149/