1. Discrete variational quantum reactive scattering method with optimal distorted waves. II. Application to the reaction H+O-2 -> OH+O
- Author
-
Gerrit C. Groenenboom
- Subjects
Range (particle radiation) ,Chemistry ,Scattering ,General Physics and Astronomy ,Resonance (particle physics) ,Singular value decomposition ,Convergence (routing) ,Boundary value problem ,Physical and Theoretical Chemistry ,Atomic physics ,Theoretical Chemistry ,Wave function ,GeneralLiterature_REFERENCE(e.g.,dictionaries,encyclopedias,glossaries) ,Quantum - Abstract
The discrete Kohn variational reactive scattering method presented in the preceding paper is applied to the reaction H+O2→ OH+O. The essential features of the method are the use of an interaction region grid, fully coupled open and closed distorted waves (DWs) and the use of a singular value decomposition technique to construct the optimal boundary conditions for the open DWs. A convergence test is presented at a total energy of 0.817 eV above the bottom of the H+O2 well. It is shown that very well converged results may be obtained in a calculation with a relatively small interaction region grid, when at least a few asymptotically closed DWs are included in the trial wave function. Furthermore, the number of open distorted waves (DWs) may be considerably smaller than the number of open channels. Six additional points are computed in an energy range of 1.2 meV, scanning through a narrow resonance around 0.817 eV. The results are in very good agreement with the hyperspherical coordinate propagation calculat...
- Published
- 1998