Title

Theoretical Study of the HCS⁺-H₂ van der Waals Complex: Potential Energy Surface, Rovibrational Bound States, and Rotationally Inelastic Collisional Cross Sections

Abstract

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.

Department(s)

Chemistry

Comments

R.D. and E.Q.-S. are supported by the U.S. Department of Energy [Award DE-SC0019740]. Computing resources were supported by the National Science Foundation [Grant No. OAC-1919789].

Keywords and Phrases

Inelastic Scattering; ISM; PES; Rovibrational

International Standard Serial Number (ISSN)

1362-3028; 0026-8976

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2021 Taylor and Francis, All rights reserved.

Publication Date

30 Sep 2021

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