title: Quantum and quasiclassical state-to-state dynamics of the NH + H reaction: competition between abstraction and exchange channels.
abstract: Quantum and quasiclassical state-to-state dynamics for the NH + H' reaction at high collision energies up to 1.6 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstraction (NH + H' → N + HH') and thermoneutral exchange (NH + H' → H + NH') channels were investigated from the same set of wave packets using an efficient coordinate transformation method. It is found that the abstraction represents a minor reaction channel in the energy range studied, primarily due to endothermicity. The cross section for the abstraction reaction increases monotonically with the collision energy, while that for the exchange reaction is relatively energy insensitive. As a result, the thermal rate constant for the abstraction reaction follows the Arrhenius law, where that for the exchange reaction is nearly temperature independent. Finally, it is shown that the quantum mechanical results can be reasonably reproduced by the Gaussian-binning quasiclassical trajectory method and to a lesser extent by a quantum statistical model.
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: Zheng
authors.initials: Z
authors.lastname: Li
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
authors.forename: Lan
authors.initials: L
authors.lastname: Liu
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Sun
authors.forename: Dong Hui
authors.initials: DH
authors.lastname: Zhang
authors.forename: Hua
authors.initials: H
authors.lastname: Guo