title: Quantum dynamics study of H + DBr and D + HBr reaction.
abstract: Time-dependent quantum wave packet calculations have been performed for the H + DBr and D + HBr reaction using the recent diabatic potential energy surfaces. Reaction probabilities, integral cross sections, and rate constants are obtained. The results show that the isotopic effects have an influence on the nonadiabatic effect which is generally inversely proportional to the atom mass. The calculated rate constants are in good overall agreement with experimental values, indicating that the ab initio surfaces are accurate to describe the isotopic effects.
authors.affiliation: Key Laboratory of Magnetic Molecules, Magnetic information Materials Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, Linfen, 041004, China.
authors.forename: Ai Jie
authors.initials: AJ
authors.lastname: Zhang
authors.forename: JianFeng
authors.initials: J
authors.lastname: Jia
authors.forename: Hai Shun
authors.initials: HS
authors.lastname: Wu
authors.forename: Guo Zhong
authors.initials: GZ
authors.lastname: He
mesh_terms: D004735:Energy Transfer; D018054:Hydrobromic Acid / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory
chemical_list: D018054:Hydrobromic Acid; D006859:Hydrogen