title: Exact quantum scattering study of the H + HS reaction on a new ab initio potential energy surface H2S (3A").
abstract: We present an exact quantum dynamical study and quasi-classical trajectory (QCT) calculations for the exchange and abstraction processes for the H + HS reaction. These calculations were based on a newly constructed high-quality potential energy surface for the lowest triplet state of H(2)S ((3)A"). The ab initio single-point energies were computed using complete active space self-consistent field and multi-reference configuration interaction method with a basis set of aug-cc-pV5Z. The time-dependent wave packet (TDWP) method was used to calculate the total reaction probabilities and integral cross sections over the collision energy (E(col)) range of 0.0-2.0 eV for the reactant HS initially at the ground state and the first vibrationally excited state. It was found that the initial vibrational excitation of HS enhances both abstraction and exchange processes. In addition, a good agreement is found between QCT and TDWP reaction probabilities at the total momentum J = 0 as a function of collision energy for the H + HS (v = 0, j = 0) reaction.
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
authors.forename: Shuang-Jiang
authors.initials: SJ
authors.lastname: Lv
authors.forename: Pei-Yu
authors.initials: PY
authors.lastname: Zhang
authors.forename: Ke-Li
authors.initials: KL
authors.lastname: Han
authors.forename: Guo-Zhong
authors.initials: GZ
authors.lastname: He