Theoretical Study of the HCS⁺-H₂ van der Waals Complex: Potential Energy Surface, Rovibrational Bound States, and Rotationally Inelastic Collisional Cross Sections
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.
E. Quintas-Sánchez et al., "Theoretical Study of the HCS⁺-H₂ van der Waals Complex: Potential Energy Surface, Rovibrational Bound States, and Rotationally Inelastic Collisional Cross Sections," Molecular Physics, article no. e1980234, Taylor& Francis, Sep 2021.
The definitive version is available at https://doi.org/10.1080/00268976.2021.1980234
Keywords and Phrases
Inelastic Scattering; ISM; PES; Rovibrational
International Standard Serial Number (ISSN)
Article - Journal
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30 Sep 2021