title: State-to-state reaction dynamics of (18)O+(32)O2 studied by a time-dependent quantum wavepacket method.
abstract: The title isotope exchange reaction was studied by converged time-dependent wave packet calculations, where an efficient 4th order split operator was applied to propagate the initial wave packet. State-to-state differential and integral cross sections up to the collision energy of 0.35 eV were obtained with (32)O2 in the hypothetical j0 = 0 state. It is discovered that the differential cross sections are largely forward biased in the studied collision energy range, due to the fact that there is a considerable part of the reaction occurring with large impact parameter and short lifetime relative to the rotational period of the intermediate complex. The oscillations of the forward scattering amplitude as a function of collision energy, which result from coherent contribution of adjacent resonances, may be a sensitive probe for examining the quality of the underlying potential energy surface. A good agreement between the theoretical and recent experimental integral and differential cross sections at collision energy of 7.3 kcal/mol is obtained. However, the theoretical results predict slightly too much forward scattering and colder rotational distributions than the experimental observations at collision energy of 5.7 kcal/mol.
authors: State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical & Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
authors: Wenbo
authors: W
authors: Xie
authors: State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical & Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
authors: Lan
authors: L
authors: Liu
authors: State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical & Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
authors: Zhigang
authors: Z
authors: Sun
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors: Hua
authors: H
authors: Guo
authors: Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, USA.
authors: Richard
authors: R
authors: Dawes