Stereodynamics of the reactions: F+H2/HD/HT→FH+H/D/T

doi:10.1088/1674-1056/24/5/053401

Abstract

Among many kinds of ways to study the properties of atom and molecule collision, the quasi-classical trajectory (QCT) method is an effective one to investigate the molecular reaction dynamics. QCT calculations have been carried out to investigate the stereodynamics of the reactions F+H₂/HD/HT→FH+H/D/T, which proceed on the lowest-lying electronic states of the FH₂ system based on the potential energy surface (PES) of the 1²A' FH₂ ground state. Although the QCT method cannot describe all quantum effects in the process of the reaction, it has unique advantages when facing a three-atoms system or complicated polyatomic systems. Differential cross sections (DCSs) and three angle distribution functions P(θ_r), P(ø_r), P(θ_r, ø_r) on the PES at the collision of 2.74~kcal/mol have been investigated. The isotope effect becomes more obvious with the reagent molecule H₂ turning into HD and HT. P(θ_r, ø_r), as the joint probability density function of both polar angles θ_r and ø_r, can reflect the properties of three-dimensional dynamic more intuitively.

Keywords: quasi-calssical trajectory stereodynamics potential energy surface isotope effect

Received: 28 October 2014
Revised: 17 November 2014
Accepted manuscript online:

PACS:	34.50.Lf	(Chemical reactions)
	34.50.-s	(Scattering of atoms and molecules)
	31.15.xv	(Molecular dynamics and other numerical methods)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 11474141), the Scientific Research Foundation for the Returned Overseas Chinese Scholars (Grant No. 2014-1685), the Scientific Research Foundation for the Doctor of Liaoning University, the Special Fund Based Research New Technology of Methanol Conversion and Coal Instead of Oil, and the China Postdoctoral Science Foundation (Grant No. 2014M550158).

Corresponding Authors: Li Yong-Qing
E-mail: yqli@lnu.edu.cn

About author: 34.50.Lf; 34.50.-s; 31.15.xv

Cite this article:

Chi Xiao-Lin (迟晓琳), Zhao Jin-Feng (赵金峰), Zhang Yong-Jia (张永嘉), Ma Feng-Cai (马凤才), Li Yong-Qing (李永庆) Stereodynamics of the reactions: F+H₂/HD/HT→FH+H/D/T 2015 Chin. Phys. B 24 053401

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Stereodynamics of the reactions: F+H2/HD/HT→FH+H/D/T

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Stereodynamics of the reactions: F+H₂/HD/HT→FH+H/D/T