Comparative study of the reaction dynamics of several potential energy surfaces for O(/sup 3/P)+H/sub 2/. -->. OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities
Exact quantum and quasiclassical reaction probabilities for the collinear O(/sup 3/P)+H/sub 2/ reaction are presented for five potential energy surfaces. These surfaces include the diatomics-in-molecules surface of Whitlock, Muckerman, and Fisher, the LEPS surface of Johnson and Winter, the ab initio fitted surface of Schinke and Lester, the ab initio fitted surface of Schatz, Wagner, Walch, and Bowman, and a modification of this last surface newly reported here. On each surface, the quantum and quasiclassical probabilities are compared and interpreted. A vibrationally adiabatic analysis based on recent work by Pollak proves useful in interpreting the dynamic thresholds and quantum oscillations in the reaction probability and other features. A systematic variation in both the quantum and quasiclassical reaction probabilities with the saddle point location of the surface is observed.
- Research Organization:
- Department of Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616
- DOE Contract Number:
- W-31-109-ENG-38
- OSTI ID:
- 5583307
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 76:7
- Country of Publication:
- United States
- Language:
- English
Similar Records
Quantum and quasiclassical calculations on the OH+CO[r arrow]CO[sub 2]+H reaction
Polyatomic canonical variational theory for chemical reaction rates. Separable-mode formalism with application to OH+H/sub 2/. -->. H/sub 2/O+H