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Nonadiabatic effects in the H+H_2 exchange reaction: accurate quantum dynamics calculations at a state-to-state level

Chu, Tian-Shu and Han, Ke-Li and Hankel, Marlies and Balint-Kurti, Gabriel G. and Kuppermann, Aron and Abrol, Ravinder (2009) Nonadiabatic effects in the H+H_2 exchange reaction: accurate quantum dynamics calculations at a state-to-state level. Journal of Chemical Physics, 130 (14). p. 144301. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20090806-152548193

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Abstract

Real wave packet propagations were carried out on both a single ground electronic state and two-coupled-electronic states of the title reaction to investigate the extent of nonadiabatic effects on the distinguishable-atom reaction cross sections. The latest diabatic potential matrix of Abrol and Kuppermann [J. Chem. Phys. 116, 1035 (2002)] was employed in the present nonadiabatic quantum state-to-state scattering calculations over a total energy range-from threshold (the zero point of the reagent H_2) to 3.0 eV. Based on the assumption that the hydrogen atoms are distinguishable in the collisions where the inelastic and elastic ones are excluded, no significant nonadiabatic effects have been found in the calculations of the full state-to-state integral and differential cross sections up to a total energy of 3.0 eV for product vibrational levels v' = 0, 1, 2, 3. Our results therefore confirm the recent and the previous studies of the geometric phase effects in H+H_2 employing a different diabatic double many-body expansion potential matrix or a different BKMP2 potential energy surface.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.3089724DOIArticle
http://link.aip.org/link/?JCPSA6/130/144301/1PublisherArticle
ORCID:
AuthorORCID
Abrol, Ravinder0000-0001-7333-6793
Additional Information:© 2009 American Institute of Physics. Received 11 December 2008; accepted 6 February 2009; published 8 April 2009. This work was supported by the NSFC Grant Nos. 2083308, 20633070, and 10874096 and QDUF Grant No. 063-06300510. One of the authors M.H. would like to thank The University of Queensland, the Queensland Smart State Research Facilities Fund and Sun Microsystems for funding.
Funders:
Funding AgencyGrant Number
National Natural Science Foundation of China2083308
National Natural Science Foundation of China20633070
National Natural Science Foundation of China10874096
QDUF063-06300510
University of QueenslandUNSPECIFIED
Queensland Smart State Research Facilities FundUNSPECIFIED
Sun MicrosystemsUNSPECIFIED
Subject Keywords:atom-molecule reactions; chemical exchanges; ground states; hydrogen neutral atoms; hydrogen neutral molecules; potential energy surfaces; reaction kinetics theory; vibrational modes
Issue or Number:14
Record Number:CaltechAUTHORS:20090806-152548193
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20090806-152548193
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:14860
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:07 Aug 2009 17:07
Last Modified:03 Oct 2019 00:53

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