Wave packet and statistical quantum calculations for the He + NeH+ -> HeH+ + Ne reaction on the ground electronic state

作者：Koner Debasish^*; Barrios Lizandra; Gonzalez Lezana Tomas; Panda Aditya N

来源：Journal of Chemical Physics, 2014, 141(11): 114302.

DOI：10.1063/1.4895567

A real wave packet based time-dependent method and a statistical quantum method have been used to study the He + NeH+ (v, j) reaction with the reactant in various ro-vibrational states, on a recently calculated ab initio ground state potential energy surface. Both the wave packet and statistical quantum calculations were carried out within the centrifugal sudden approximation as well as using the exact Hamiltonian. Quantum reaction probabilities exhibit dense oscillatory pattern for smaller total angular momentum values, which is a signature of resonances in a complex forming mechanism for the title reaction. Significant differences, found between exact and approximate quantum reaction cross sections, highlight the importance of inclusion of Coriolis coupling in the calculations. Statistical results are in fairly good agreement with the exact quantum results, for ground ro-vibrational states of the reactant. Vibrational excitation greatly enhances the reaction cross sections, whereas rotational excitation has relatively small effect on the reaction. The nature of the reaction cross section curves is dependent on the initial vibrational state of the reactant and is typical of a late barrier type potential energy profile.

• 出版日期2014-9-21