State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface.
The state-to-state reaction dynamics of the title reaction is investigated on the ground electronic state potential energy surface using two quantum dynamical methods. The results obtained using the Chebyshev real wave packet method are in excellent agreement with those obtained using the time-independent method, except at low translational energies. It is shown that this exothermic hydrogen abstraction reaction is direct, resulting in a strong back-scattered bias in the product angular distribution. The HF product is highly excited internally. Agreement with available experimental data is only qualitative. We discuss several possible causes of disagreement with experiment.
Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA. hguo@unm.edu.
Anyang
A
Li
Hua
H
Guo
Zhigang
Z
Sun
Jacek
J
Kłos
Millard H
MH
Alexander
D002713:Chlorine / Q000737:chemistry*; D005461:Fluorine / Q000737:chemistry*; D006851:Hydrochloric Acid / Q000737:chemistry*; D006858:Hydrofluoric Acid / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D005461:Fluorine; D002713:Chlorine; D006851:Hydrochloric Acid; D006858:Hydrofluoric Acid