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Numerical implementation of reactive scattering theory.
- Source :
-
Journal of Chemical Physics . 6/1/1989, Vol. 90 Issue 11, p6254. 12p. - Publication Year :
- 1989
-
Abstract
- Algorithms for the effective calculation of reactive scattering probabilities are developed and tested on the hydrogenic atom–diatom system described by the Siegbahn–Liu–Truhlar–Horowitz potential energy surface. A three-dimensional finite element procedure is designed from a description in terms of hyperspherical coordinates. The Wigner–Eisenbud R-matrix theory is used for a recursive procedure which admits control with limits on the hyperradial propagation inward from an asymptotic region and for a symmetry preserving transformation to arrangement channel Jacobi coordinates. [ABSTRACT FROM AUTHOR]
- Subjects :
- *REACTIVITY (Chemistry)
*SCATTERING (Physics)
*ATOMS
*HYDROGEN
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 90
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7616992
- Full Text :
- https://doi.org/10.1063/1.456342