Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at Erel=0.5–20 kcal/mol

doi:10.1088/1674-1056/22/10/103101

Abstract Quasi-classical trajectory calculations of the title reactions H+ClF (v=0–5, j=0,3,6,9)→HCl+F and H+ClF (v=0-5, j=0,3,6,9)→HF+Cl at E_rel=0.5 kcal/mol–20 kcal/mol on ground potential energy surface DHTSN of 1 2A0 [M. P. Deskevich, M. Y. Hayes, K. Takahashi, R. T. Skodje and D. J. Nesbitt, J. Chem. Phys. 124, 224303 (2006)] are performed. Potential energy surfaces derived from DHTSN for the title reactions are obtained, and compared with that of DHTSN for the reaction F+HCl→HF+Cl. Both potential energy surfaces have an early barrier pattern. Integral cross sections and alignments of product molecules HCl and HF dependent on the internal energy states v and j of reactant molecule ClF are obtained and compared. Translational, vibrational, and rotational energy specific translational enhancements of the reactant molecule ClF of the title reactions are found. Reaction mechanisms of the title reactions according to the respective potential energy contours are further found and explained. Reasons of simultaneous translational and vibrational enhancements are clarified.

Keywords: quasi-classical trajectory calculation integral cross section alignment TRV enhancement

Received: 04 February 2013
Revised: 31 March 2013
Accepted manuscript online:

PACS:	31.15.xv	(Molecular dynamics and other numerical methods)
	31.50.Bc	(Potential energy surfaces for ground electronic states)
	34.20.-b	(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
	82.20.Bc	(State selected dynamics and product distribution)

Fund: Project supported by the State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences (Grant No. 2012-1101-1) and Victor Basic Research Laboratory e. V. in Bielefeld, Germany.

Corresponding Authors: Victor Wei-Keh Chao(Wu)
E-mail: victorbres3tw@yahoo.com.tw

Cite this article:

Victor Wei-Keh Chao(Wu) Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at E_rel=0.5–20 kcal/mol 2013 Chin. Phys. B 22 103101

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Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at Erel=0.5–20 kcal/mol

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Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (v=0–5, j=0, 3, 6, 9) →HCl+F and HF+Cl,at E_rel=0.5–20 kcal/mol