Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (09): 1022-1027.doi: 10.3866/PKU.WHXB20050916

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Time-dependent Quantum Scattering Calculation of the O(3P)+HBr(DBr) Reaction

ZUO Guo-ping; TANG Bi-yu; HAN Ke-li   

  1. Department of Physics, Xiangtan University, Xiangtan 411105; Institute of Modern Physics, Xiangtan University, Xiangtan 411105; Center for Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023
  • Received:2005-01-20 Revised:2005-03-09 Published:2005-09-15
  • Contact: TANG Bi-yu

Abstract: An exact three-dimensional time-dependent quantum wave packet was employed to calculate the O(3P) + HBr(DBr) reaction using a generalized London-Ering-Polanyi-Sato(LEPS) potential energy surface. The results showed that vibrational excitation is effective for the reaction, and rotational excitation has an orientational effect in definite energy range. The rate constants and the reaction cross sections for the title reactions have been computed, the calculated rate constants kO+HBr agreed well with experimental data. By comparing with relevant results, it can be found that the kinetic isotopic effects of the reaction are relatively obvious.

Key words: Time-dependent quantum wave packet, Rate constants, Reaction cross sections