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

doi:10.1088/1674-1056/ab52f2

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.

Keywords: reaction probability integral cross section time-dependent wave packet quasi-classical trajectory

Received: 30 August 2019
Revised: 15 October 2019
Accepted manuscript online:

PACS:	31.15.xv	(Molecular dynamics and other numerical methods)
	34.50.-s	(Scattering of atoms and molecules)
	03.67.Lx	(Quantum computation architectures and implementations)

Corresponding Authors: Yong Zhang
E-mail: victor0536@163.com

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

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