title: State-resolved dynamics study of the H + HS reaction on the3A' and3A″ states with time-dependent quantum wave packet method.
abstract: The quantum dynamics calculations of the H + HS (v = 0, j = 0) reaction on the3A' and3A″ potential energy surfaces (PESs) are performed using the reactant coordinate based time-dependent wave packet method. State-averaged and state-resolved results for both channels of the title reaction are presented in the 0.02-1.0 eV collision energy range and compared with those carried out with quasi-classical trajectory (QCT) method. Total integral cross sections (ICSs) for both channels are in excellent agreement with previous quantum mechanical (QM)-Coriolis coupling results while poorly agree with the QCT ICSs of the exchange channel, particularly near the threshold energy region. The product rotational distributions show that for the abstraction channel, the agreement between our QM and the QCT results improves with increasing collision energy. For the exchange channel, our calculations predict colder rotational distributions as compared to those obtained by QCT calculations. Although the QM total differential cross sections (DCSs) are in qualitatively good agreement with the QCT results, the two sets of the state-to-state DCSs with several peaks exhibit great divergences. The origin of the divergences are traced by analyzing the QM DCS for the H + HS (v = 0, j = 0) → H2(v' = 0, j' = 0) + S reaction on the3A″ PES at Ec= 1.0 eV. It is discovered that several groups of J partial waves are involved in the reaction and the shape of the DCS is greatly altered by quantum interferences between them.
authors: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, University of Chinese Academy of Sciences, Dalian 116023, China.
authors: Hui
authors: H
authors: Wu
authors: School of Science, Dalian Jiao Tong University, Dalian 116023, China.
authors: Zhi-Xin
authors: ZX
authors: Duan
authors: Department of Physics, Dalian Maritime University, Dalian 116023, China.
authors: Shu-Hui
authors: SH
authors: Yin
authors: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, University of Chinese Academy of Sciences, Dalian 116023, China.
authors: Guang-Jiu
authors: GJ
authors: Zhao