Theoretical study of the HCS+-H-2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections

Quintas-Sanchez, Ernesto; Dawes, Richard; Denis-Alpizar, Otoniel

Abstract

An accurate ground-state intermolecular potential energy surface (PES) was calculated for the HCS+-H-2 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+ by collision with para- and ortho-H-2 were computed and compared, and trends and propensities are discussed.

Más información

Título según WOS: Theoretical study of the HCS+-H-2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections
Título de la Revista: MOLECULAR PHYSICS
Volumen: 119
Número: 21-22
Editorial: TAYLOR & FRANCIS LTD
Fecha de publicación: 2021
DOI:

10.1080/00268976.2021.1980234

Notas: ISI