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Indexed by:期刊论文

Date of Publication:2017-03-10

Journal:INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Included Journals:SCIE、Scopus

Volume:31

Issue:6

ISSN No.:0217-9792

Key Words:Quantum wave packet; state-to-state; integral and differential cross-section; Au+ + H-2 reactive scattering

Abstract:Employing the state-to-state time-dependent quantum wave packet method, the Au+ + H-2 reactive scattering with initial states v = 0, j = 0 and 1 were investigated. Total reaction probabilities, product state-resolved integral cross-sections (ICSs) and differential cross-sections (DCSs) were calculated up to collision energy of 4.5 eV. The numerical results show that total reaction probabilities and ICSs increase with increasing collision energies, and there is little effect to the reactive scattering processes from the rotational excitation of H-2 molecule. Below collision energy of around 3.0 eV, the role of the potential well in the entrance channel is significant and the reactive scattering proceeds dominantly by an indirect process, which leads to a nearly symmetric shape of the DCSs. With collision energy higher than 4.0 eV, the reactive scattering proceeds through a direct process, which leads to a forward biased DCSs, and also a hotter rotational distributions of the products. Total ICS agrees with the results by the quasi-classical trajectories theory very well, which suggests that the quantum effects in this reactive process are not obvious. However, the agreement between the experimental total cross-section and our theoretical result is not so good. This may be due to the uncertainty of the experiment or/and the inaccuracy of the potential energy surface.