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Theoretical Study of the HCS⁺-H₂ van der Waals Complex: Potential Energy Surface, Rovibrational Bound States, and Rotationally Inelastic Collisional Cross Sections
Molecular Physics
  • Ernesto Quintas-Sánchez, Missouri University of Science and Technology
  • Richard Dawes, Missouri University of Science and Technology
  • Otoniel Denis-Alpizar
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
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2021 Taylor & Francis, All rights reserved.
Publication Date
9-30-2021
Publication Date
30 Sep 2021
Disciplines
Citation Information
Ernesto Quintas-Sánchez, Richard Dawes and Otoniel Denis-Alpizar. "Theoretical Study of the HCS⁺-H₂ van der Waals Complex: Potential Energy Surface, Rovibrational Bound States, and Rotationally Inelastic Collisional Cross Sections" Molecular Physics (2021) ISSN: 1362-3028; 0026-8976
Available at: http://works.bepress.com/richard_dawes/149/