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Discrete variational quantum reactive scattering method with optimal distorted waves. II. Application to the reaction H+O-2 -> OH+O
- Source :
- Journal of Chemical Physics, 108, 14, pp. 5677-5682, Journal of Chemical Physics, 108, 5677-5682
- Publication Year :
- 1998
-
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...
- 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
Subjects
Details
- ISSN :
- 00219606
- Volume :
- 108
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Physics
- Accession number :
- edsair.doi.dedup.....99b2fa76f2f7c9c57194bec694940f91