### Theoretical study of the HCS+-H-2 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+-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 |