title: State-to-state quantum dynamics of the H + HBr reaction: competition between the abstraction and exchange reactions.
abstract: Quantum state-to-state dynamics for the H + HBr(υ(i) = 0, j(i) =0) reaction was studied on an accurate ab intio potential energy surface for the electronic ground state of BrH(2). Both the H + HBr → H(2) + Br abstraction reaction and the H' + HBr → H'Br + H exchange reaction were investigated up to a collision energy of 2.0 eV. It was found that the abstraction channel is dominant at lower collision energies, while the exchange channel becomes dominant at higher collision energies. The total integral cross section of the abstraction reaction at a collision energy of 1.6 eV was found to be 1.37 Å(2), which is larger than a recent quantum mechanical result (1.06 Å(2)) and still significantly smaller than the experimental value (3 ± 1 Å(2)). Meanwhile, similar to the previous theoretical study, our calculations also predicted much hotter product rotational state distributions than those from the experimental study. This suggests that further experimental investigations are highly desirable to elucidate the dynamic properties of the title reactions.
authors.affiliation: Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, China.
authors.forename: Changjian
authors.initials: C
authors.lastname: Xie
authors.forename: Bin
authors.initials: B
authors.lastname: Jiang
authors.forename: Daiqian
authors.initials: D
authors.lastname: Xie