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Citation: ZUO Guo-ping, TANG Bi-yu, HAN Ke-li. Time-dependent Quantum Scattering Calculation of the O(³P)+HBr(DBr) Reaction[J]. Acta Physico-Chimica Sinica, ;2005, 21(09): 1022-1027. doi: 10.3866/PKU.WHXB20050916 shu

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

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 Date: 20 January 2005
Available Online: 15 September 2005

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.
- Time-dependent quantum wave packet;Rate constants;Reaction cross sections
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Time-dependent Quantum Scattering Calculation of the O(3P)+HBr(DBr) Reaction

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通讯作者: 陈斌, bchen63@163.com

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