Published May 14, 2016 | Version v1
Journal article

State-resolved differential and integral cross sections for the Ne + H2+ (v = 0–2, j = 0) → NeH+ + H reaction

  • 1. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, University of Chinese Academy of Sciences, Dalian 116023 (China)

Description

State-to-state quantum dynamic calculations for the proton transfer reaction Ne + H2+ (v = 0–2, j = 0) are performed on the most accurate LZHH potential energy surface, with the product Jacobi coordinate based time-dependent wave packet method including the Coriolis coupling. The J = 0 reaction probabilities for the title reaction agree well with previous results in a wide range of collision energy of 0.2-1.2 eV. Total integral cross sections are in reasonable agreement with the available experiment data. Vibrational excitation of the reactant is much more efficient in enhancing the reaction cross sections than translational and rotational excitation. Total differential cross sections are found to be forward-backward peaked with strong oscillations, which is the indication of the complex-forming mechanism. As the collision energy increases, state-resolved differential cross section changes from forward-backward symmetric peaked to forward scattering biased. This forward bias can be attributed to the larger J partial waves, which makes the reaction like an abstraction process. Differential cross sections summed over two different sets of J partial waves for the v = 0 reaction at the collision energy of 1.2 eV are plotted to illustrate the importance of large J partial waves in the forward bias of the differential cross sections.

Additional details

Identifiers

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
144
Journal Issue
18
Journal Page Range
vp.
ISSN
0021-9606
CODEN
JCPSA6

Optional Information

Notes
(c) 2016 Author(s)