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Dynamics of the Au+H2 reaction by time-dependent wave packet and quasi-classical trajectory methods |
Yong Zhang(张勇), Chengguo Jiang(姜成果) |
Department of Physics, Tonghua Normal University, Tonghua 134002, China |
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Abstract Dynamics of the Au+H2 reaction are studied using time-dependent wave packet (TDWP) and quasi-classical trajectory (QCT) methods based on a new potential energy surface[Int. J. Quantum Chem. 118 e25493 (2018)]. The dynamic properties such as reaction probability, integral cross section, differential cross section and the distribution of product are studied at state-to-state level of theory. Furthermore, the present results are compared with the theoretical studies available. The results indicate that the complex-forming reaction mechanism is dominated in the reaction in the low collision energy region and the abstract reaction mechanism plays a dominant role at high collision energies. Different from previous theoretical calculations, the side-ways scattering signals are found in the present work and become more and more apparent with increasing collision energy.
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Received: 30 August 2019
Revised: 15 October 2019
Accepted manuscript online:
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PACS:
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31.15.xv
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(Molecular dynamics and other numerical methods)
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34.50.-s
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(Scattering of atoms and molecules)
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03.67.Lx
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(Quantum computation architectures and implementations)
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Corresponding Authors:
Yong Zhang
E-mail: victor0536@163.com
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Cite this article:
Yong Zhang(张勇), Chengguo Jiang(姜成果) Dynamics of the Au+H2 reaction by time-dependent wave packet and quasi-classical trajectory methods 2019 Chin. Phys. B 28 123101
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