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Title: Quantum dynamics of {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} exchange reactions

Abstract

We present quantum dynamical investigations of {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} exchange reactions using a time-independent quantum mechanical method and an accurate global potential energy surface of ozone [Dawes et al., J. Chem. Phys. 135, 081102 (2011)]. Initial state-selected integral cross sections, rate constants, and Boltzmann averaged thermal rate constants are obtained and compared with earlier experimental and theoretical results. The computed thermal rate constants for the oxygen exchange reactions exhibit a negative temperature dependence, as found experimentally. They are in better agreement with the experiments than the previous studies on the same reactions.

Authors:
;  [1];  [2];  [2];  [3]
  1. School of Chemistry, University of Hyderabad, Hyderabad 500 046 (India)
  2. Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303, CNRS-Université de Bourgogne, 21078 Dijon Cedex (France)
  3. (France)
Publication Date:
OSTI Identifier:
22415747
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; 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; COMPARATIVE EVALUATIONS; INTEGRAL CROSS SECTIONS; OXYGEN; OXYGEN 16; OXYGEN 18; OZONE; POTENTIAL ENERGY; QUANTUM MECHANICS; REACTION KINETICS; SURFACES; TEMPERATURE DEPENDENCE

Citation Formats

Rajagopala Rao, T., Mahapatra, S., E-mail: smsc@uohyd.ernet.in, Guillon, G., Honvault, P., E-mail: pascal.honvault@univ-fcomte.fr, and UFR Sciences et Techniques, Université de Franche-Comté, 25030 Besançon Cedex. Quantum dynamics of {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} exchange reactions. United States: N. p., 2015. Web. doi:10.1063/1.4919860.
Rajagopala Rao, T., Mahapatra, S., E-mail: smsc@uohyd.ernet.in, Guillon, G., Honvault, P., E-mail: pascal.honvault@univ-fcomte.fr, & UFR Sciences et Techniques, Université de Franche-Comté, 25030 Besançon Cedex. Quantum dynamics of {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} exchange reactions. United States. doi:10.1063/1.4919860.
Rajagopala Rao, T., Mahapatra, S., E-mail: smsc@uohyd.ernet.in, Guillon, G., Honvault, P., E-mail: pascal.honvault@univ-fcomte.fr, and UFR Sciences et Techniques, Université de Franche-Comté, 25030 Besançon Cedex. Thu . "Quantum dynamics of {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} exchange reactions". United States. doi:10.1063/1.4919860.
@article{osti_22415747,
title = {Quantum dynamics of {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} exchange reactions},
author = {Rajagopala Rao, T. and Mahapatra, S., E-mail: smsc@uohyd.ernet.in and Guillon, G. and Honvault, P., E-mail: pascal.honvault@univ-fcomte.fr and UFR Sciences et Techniques, Université de Franche-Comté, 25030 Besançon Cedex},
abstractNote = {We present quantum dynamical investigations of {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} exchange reactions using a time-independent quantum mechanical method and an accurate global potential energy surface of ozone [Dawes et al., J. Chem. Phys. 135, 081102 (2011)]. Initial state-selected integral cross sections, rate constants, and Boltzmann averaged thermal rate constants are obtained and compared with earlier experimental and theoretical results. The computed thermal rate constants for the oxygen exchange reactions exhibit a negative temperature dependence, as found experimentally. They are in better agreement with the experiments than the previous studies on the same reactions.},
doi = {10.1063/1.4919860},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 17,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}