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Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 1(2)A' potential energy surface.

Content Provider	Europe PMC
Author	Bulut, Niyazi Kłos, Jacek Alexander, Millard H.
Copyright Year	2012
Abstract	We present converged exact quantum wave packet calculations of reaction probabilities, integral cross sections, and thermal rate coefficients for the title reaction. Calculations have been carried out on the ground 12A′ global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys.136, 224303 (2006)10.1063/1.2192505]. Converged wave packet reaction probabilities at selected values of the total angular momentum up to a partial wave of J = 140 with the HCl reagent initially selected in the v = 0, j = 0–16 rovibrational states have been obtained for the collision energy range from threshold up to 0.8 eV. The present calculations confirm an important enhancement of reactivity with rotational excitation of the HCl molecule. First, accurate integral cross sections and rate constants have been calculated and compared with the available experimental data.
Related Links	https://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC4108641&blobtype=pdf
Page Count	6
ISSN	00219606
Volume Number	136
DOI	10.1063/1.3692328
PubMed Central reference number	PMC4108641
Issue Number	10
PubMed reference number	22423835
Journal	The Journal of Chemical Physics [J Chem Phys]
e-ISSN	10897690
Language	English
Publisher	American Institute of Physics
Publisher Date	2012-03-01
Access Restriction	Open
Rights License	0021-9606/2012/136(10)/104304/6/$30.00 Copyright © 2012 American Institute of Physics
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Medicine Physical and Theoretical Chemistry

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