Dynamics of the Au+H2 reaction by time-dependent wave packet and quasi-classical trajectory methods

doi:10.1088/1674-1056/ab52f2

摘要/Abstract

摘要： 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.

关键词: reaction probability, integral cross section, time-dependent wave packet, quasi-classical trajectory

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.

Key words: reaction probability, integral cross section, time-dependent wave packet, quasi-classical trajectory

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

34.50.-s (Scattering of atoms and molecules) 03.67.Lx (Quantum computation architectures and implementations)

张勇, 姜成果. Dynamics of the Au+H₂ reaction by time-dependent wave packet and quasi-classical trajectory methods[J]. 中国物理B, 2019, 28(12): 123101-123101.

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[J]. Chin. Phys. B, 2019, 28(12): 123101-123101.

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Dynamics of the Au+H₂ reaction by time-dependent wave packet and quasi-classical trajectory methods

Dynamics of the Au+H₂ reaction by time-dependent wave packet and quasi-classical trajectory methods

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