Effect of Reagent Vibrational Excitation on the Dynamics of F + H2(v = 1, j = 0) → HF(v', j') + H Reaction

Tiangang Yang; Long Huang; Tao Wang; Chunlei Xiao; Yurun Xie; Zhigang Sun; Dongxu Dai; Maodu Chen; Donghui Zhang; Xueming Yang

doi:10.1021/acs.jpca.5b06395

Effect of Reagent Vibrational Excitation on the Dynamics of F + H2(v = 1, j = 0) → HF(v', j') + H Reaction

J Phys Chem A. 2015 Dec 17;119(50):12284-90. doi: 10.1021/acs.jpca.5b06395. Epub 2015 Sep 2.

Authors

Tiangang Yang^{1

2}, Long Huang², Tao Wang^{2

3}, Chunlei Xiao², Yurun Xie², Zhigang Sun^{2

3}, Dongxu Dai², Maodu Chen¹, Donghui Zhang^{2

3}, Xueming Yang^{2

3}

Affiliations

¹ Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics and Optoelectronic Technology, Dalian University of Technology , Dalian, 116024 Liaoning, P. R. China.
² State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science , 457 Zhongshan Road, Dalian, 116023 Liaoning, P. R. China.
³ Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.

PMID: 26299775
DOI: 10.1021/acs.jpca.5b06395

Abstract

The reaction of fluorine atom with vibrationally excited H2 at v = 1 has been studied using a high resolution crossed molecular beam apparatus at collision energies of 0.52 and 0.90 kcal/mol. Product HF rotational state-resolved differential cross sections (DCSs) were measured at v' = 2, 3, 4 levels. The product angular distributions are predominantly backward scattered except for a small forward signal of HF(v' = 4) at 0.90 kcal/mol. At the collision energy of 0.52 kcal/mol, the forward scattering peak of the HF(v' = 2) product, which arises in F + H2(v = 0) reaction from the Feshbach resonances, disappears in F + H2(v = 1) reaction. Oscillatory structures do not appear in the backward direction of the scattering as the collision energy increases from 0.4 to 2.0 kcal/mol, indicating there are no explicit reaction resonances in the F + H2(v = 1, j = 0) → HF + H reaction in the studied energy range. Quantum dynamics calculations on a highly accurate potential energy surface are in good agreement with the experimental results and reveal that the reaction occurs via likely a direct abstraction mechanism, not via long-lived reactive resonances.