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Title: The three-dimensional nonadiabatic dynamics calculation of DH{sub 2}{sup +} and HD{sub 2}{sup +} systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory

Abstract

A theoretical investigation on the nonadiabatic processes of the full three-dimensional D{sup +}+H{sub 2} and H{sup +}+D{sub 2} reaction systems has been performed by using trajectory surface hopping (TSH) method based on the Zhu-Nakamura (ZN) theory. This ZN-TSH method refers to not only classically allowed hops but also classically forbidden hops. The potential energy surface constructed by Kamisaka et al. is employed in the calculation. A new iterative method is proposed to yield the two-dimensional seam surface from the topography of the adiabatic potential surfaces, in which the inconvenience of directly solving the first-order partial differential equation is avoided. The cross sections of these two systems are calculated for three competing channels of the reactive charge transfer, the nonreactive charge transfer, and the reactive noncharge transfer, for ground rovibrational state of H{sub 2} or D{sub 2}. Also, this study provides reaction probabilities of these three processes for the total angular momentum J=0 and ground initial vibrational state of H{sub 2} or D{sub 2}. The calculated results from ZN-TSH method are in good agreement with the exact quantum calculations and the experimental measurements.

Authors:
;  [1]
  1. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 11602 (China)
Publication Date:
OSTI Identifier:
21104004
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 128; Journal Issue: 11; Other Information: DOI: 10.1063/1.2884928; (c) 2008 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CATIONS; DEUTERIUM; DEUTERIUM IONS; GROUND STATES; HYDROGEN; ITERATIVE METHODS; PARTIAL DIFFERENTIAL EQUATIONS; REACTION KINETICS; SURFACES; TRAJECTORIES; VIBRATIONAL STATES

Citation Formats

Bin, Li, and Keli, Han. The three-dimensional nonadiabatic dynamics calculation of DH{sub 2}{sup +} and HD{sub 2}{sup +} systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory. United States: N. p., 2008. Web. doi:10.1063/1.2884928.
Bin, Li, & Keli, Han. The three-dimensional nonadiabatic dynamics calculation of DH{sub 2}{sup +} and HD{sub 2}{sup +} systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory. United States. doi:10.1063/1.2884928.
Bin, Li, and Keli, Han. Fri . "The three-dimensional nonadiabatic dynamics calculation of DH{sub 2}{sup +} and HD{sub 2}{sup +} systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory". United States. doi:10.1063/1.2884928.
@article{osti_21104004,
title = {The three-dimensional nonadiabatic dynamics calculation of DH{sub 2}{sup +} and HD{sub 2}{sup +} systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory},
author = {Bin, Li and Keli, Han},
abstractNote = {A theoretical investigation on the nonadiabatic processes of the full three-dimensional D{sup +}+H{sub 2} and H{sup +}+D{sub 2} reaction systems has been performed by using trajectory surface hopping (TSH) method based on the Zhu-Nakamura (ZN) theory. This ZN-TSH method refers to not only classically allowed hops but also classically forbidden hops. The potential energy surface constructed by Kamisaka et al. is employed in the calculation. A new iterative method is proposed to yield the two-dimensional seam surface from the topography of the adiabatic potential surfaces, in which the inconvenience of directly solving the first-order partial differential equation is avoided. The cross sections of these two systems are calculated for three competing channels of the reactive charge transfer, the nonreactive charge transfer, and the reactive noncharge transfer, for ground rovibrational state of H{sub 2} or D{sub 2}. Also, this study provides reaction probabilities of these three processes for the total angular momentum J=0 and ground initial vibrational state of H{sub 2} or D{sub 2}. The calculated results from ZN-TSH method are in good agreement with the exact quantum calculations and the experimental measurements.},
doi = {10.1063/1.2884928},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 11,
volume = 128,
place = {United States},
year = {2008},
month = {3}
}