title: Quantum dynamics of (16)O + (36)O2 and (18)O + (32)O2 exchange reactions.
abstract: We present quantum dynamical investigations of (16)O + (36)O2 and (18)O + (32)O2 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.affiliation: School of Chemistry, University of Hyderabad, Hyderabad 500 046, India.
authors.forename: T
authors.initials: T
authors.lastname: Rajagopala Rao
authors.affiliation: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303, CNRS-Université de Bourgogne, 21078 Dijon Cedex, France.
authors.forename: G
authors.initials: G
authors.lastname: Guillon
authors.affiliation: School of Chemistry, University of Hyderabad, Hyderabad 500 046, India.
authors.forename: S
authors.initials: S
authors.lastname: Mahapatra
authors.affiliation: Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303, CNRS-Université de Bourgogne, 21078 Dijon Cedex, France.
authors.forename: P
authors.initials: P
authors.lastname: Honvault