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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

Journal Article · · Molecular Physics
 [1];  [2];  [3]
  1. Missouri Univ. of Science and Technology, Rolla, MO (United States); Missouri University of Science and Technology
  2. Missouri Univ. of Science and Technology, Rolla, MO (United States)
  3. Universidad Autonoma de Chile, Santiago (Chile)
+ Show Author Affiliations
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, rota- tional 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-H2 were computed and compared, and trends and propensities are discussed.
Research Organization:
Missouri Univ. of Science and Technology, Rolla, MO (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE
Grant/Contract Number:
SC0019740
OSTI ID:
1864686
Journal Information:
Molecular Physics, Journal Name: Molecular Physics Journal Issue: 21-22 Vol. 119; ISSN 0026-8976
Publisher:
Taylor & FrancisCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ISM
PES
inelastic scattering
rovibrational