A typical slow reaction H(2S)+S2(X3Σg-)→SH(X2∏)+S(3P) on a new surface：Quantum dynamics calculations

doi:10.1088/1674-1056/23/7/073101

Abstract Quantum dynamics calculations for the title reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) are performed by using a globally accurate double many-body expansion potential energy surface [J. Phys. Chem. A 115 5274 (2011)]. The Chebyshev real wave packet propagation method is employed to obtain the dynamical information, such as reaction probability, initial state-specified integral cross section, and thermal rate constant. It is found not only that there is a reaction threshold near 0.7 eV in both reaction probabilities and integral cross section curves, but also that both the probability and cross section increase firstly and then decrease as the collision energy increases. The existence of the resonance structure in both the probability and cross section curves is ascribed to the deep potential well. The calculation of the rate constant reveals that the reaction occurring on the potential energy surface of the ground-state HS₂ is slow to take place.

Keywords: quantum dynamics Chebyshev real wave packet propagation H+S₂

Received: 06 December 2013
Revised: 10 January 2014
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)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11074151 and 11304185).

Corresponding Authors: Meng Qing-Tian
E-mail: qtmeng@sdnu.edu.cn

About author: 31.15.xv; 34.50.-s; 03.67.Lx

Cite this article:

Wei Wei (魏巍), Gao Shou-Bao (高守宝), Sun Zhao-Peng (孙兆鹏), Song Yu-Zhi (宋玉志), Meng Qing-Tian (孟庆田) A typical slow reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) on a new surface：Quantum dynamics calculations 2014 Chin. Phys. B 23 073101

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A typical slow reaction H(2S)+S2(X3Σg-)→SH(X2∏)+S(3P) on a new surface：Quantum dynamics calculations

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A typical slow reaction H(²S)+S₂(X³Σ_g^-)→SH(X²∏)+S(³P) on a new surface：Quantum dynamics calculations