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Title: State-resolved differential and integral cross sections for the Ne + H{sub 2}{sup +} (v = 0–2, j = 0) → NeH{sup +} + H reaction

Abstract

State-to-state quantum dynamic calculations for the proton transfer reaction Ne + H{sub 2}{sup +} (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 forwardmore » bias of the differential cross sections.« less

Authors:
; ; ;  [1]
  1. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, University of Chinese Academy of Sciences, Dalian 116023 (China)
Publication Date:
OSTI Identifier:
22657984
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 18; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COLLISIONS; COMPUTER CALCULATIONS; DIFFERENTIAL CROSS SECTIONS; EXPERIMENTAL DATA; HYDROGEN IONS 2 PLUS; INTEGRAL CROSS SECTIONS; NEON; POTENTIAL ENERGY; TIME DEPENDENCE; TRANSFER REACTIONS; WAVE PACKETS

Citation Formats

Wu, Hui, Yao, Cui-Xia, He, Xiao-Hu, and Zhang, Pei-Yu, E-mail: pyzhang@dicp.ac.cn. State-resolved differential and integral cross sections for the Ne + H{sub 2}{sup +} (v = 0–2, j = 0) → NeH{sup +} + H reaction. United States: N. p., 2016. Web. doi:10.1063/1.4947014.
Wu, Hui, Yao, Cui-Xia, He, Xiao-Hu, & Zhang, Pei-Yu, E-mail: pyzhang@dicp.ac.cn. State-resolved differential and integral cross sections for the Ne + H{sub 2}{sup +} (v = 0–2, j = 0) → NeH{sup +} + H reaction. United States. doi:10.1063/1.4947014.
Wu, Hui, Yao, Cui-Xia, He, Xiao-Hu, and Zhang, Pei-Yu, E-mail: pyzhang@dicp.ac.cn. Sat . "State-resolved differential and integral cross sections for the Ne + H{sub 2}{sup +} (v = 0–2, j = 0) → NeH{sup +} + H reaction". United States. doi:10.1063/1.4947014.
@article{osti_22657984,
title = {State-resolved differential and integral cross sections for the Ne + H{sub 2}{sup +} (v = 0–2, j = 0) → NeH{sup +} + H reaction},
author = {Wu, Hui and Yao, Cui-Xia and He, Xiao-Hu and Zhang, Pei-Yu, E-mail: pyzhang@dicp.ac.cn},
abstractNote = {State-to-state quantum dynamic calculations for the proton transfer reaction Ne + H{sub 2}{sup +} (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.},
doi = {10.1063/1.4947014},
journal = {Journal of Chemical Physics},
number = 18,
volume = 144,
place = {United States},
year = {Sat May 14 00:00:00 EDT 2016},
month = {Sat May 14 00:00:00 EDT 2016}
}