Theoretical analysis of the reaction F + H/sub 2/(v = 0). -->. HF(v = 0, 1, 2, 3) + H

Journal Article · Thu Jan 07 04:00:00 EST 1982 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100390a017· OSTI ID:5232619

Hayes, E F ^[1]; Walker, R B

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1. National Science Foundation, Washington, DC

A simple model is presented for the low-energy resonance in the P/sub 02/ reactive transmission probability for collinear dynamics. Detailed quantum-dynamical calculations on the Muckerman-5 surface are reported. These dynamical results suggest that the model adequately captures the physics underlying the low-energy resonance. In addition, an analysis of the vibrationally adiabatic potential-energy curves for the exit channel provides an explanation for the decay of the HF(v = 3) threshold obtained by using both quantum and quasi-classical reverse dynamical calculations on this potential-energy surface. The resonance model and the analysis of the vibrationally adiabatic potential-energy curves provide some insight into features of the potential-energy surface that need to be determined accurately before full a priori theoretical predictions can be expected to provide quantitatively meaningful results.

• OSTI ID: 5232619
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 86:1; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ARGAND DIAGRAMS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
DATA
DIAGRAMS
ELECTRODYNAMICS
ELEMENTS
ENERGY
ENERGY LEVELS
FIELD THEORIES
FLUORINE
HALOGENS
HYDROFLUORIC ACID
HYDROGEN
HYDROGEN COMPOUNDS
INFORMATION
INORGANIC ACIDS
MATHEMATICAL MODELS
MOLECULE COLLISIONS
NONMETALS
NUMERICAL DATA
POTENTIAL ENERGY
PROBABILITY
QUANTUM ELECTRODYNAMICS
QUANTUM FIELD THEORY
RESONANCE
SCATTERPLOTS
SURFACES
THEORETICAL DATA