Quantum, statistical, and quasiclassical trajectory studies for the Ne + HeH+ → NeH+ + He reaction on the ground electronic state

摘要

Real wave packet, statistical quantum, and quasiclassical trajectory methods were employed to study the dynamics of Ne + HeH(v,j) → He + NeH reaction on an ab initio potential energy surface [J. Phys. Chem. A 2013, 117, 13070-13078]. Quantum and statistical quantum calculations were performed within the centrifugal sudden (CS) approximation as well as including the Coriolis coupling (CC). Dense oscillatory structures of the quantum reaction probabilities and fair agreement between quantum and statistical cross sections suggest a complex forming mechanism for the reaction. No significant differences between cross sections obtained within the CS and CC approaches are observed. Quasiclassical trajectory results give an excellent average description of the quantum CC results. At low collision energies, there is a substantial decrease in reactivity for the reaction upon rovibrational excitation. Initial state selected rate constants for the title reaction are calculated between 20 and 1000 K, and the calculated value at 300 K agrees quite well with the available experimental result. Reaction cross sections and rate constants are also compared with those calculated via the Langevin capture model for exothermic reactions.