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On the use of grid methods for the solution of reactive scattering problems in hyperspherical coordinates

✍ Scribed by Nikola Markovic; Gert D. Billing; James T. Muckerman

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
817 KB
Volume
172
Category
Article
ISSN
0009-2614

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✦ Synopsis

We have applied the fast-Fourier-transform (FFT) method for propagating the solution of the timedepcndent Schriidinger equation for a reactive atom-diatom collision in hyperspkrical coordinates. Iithe present paper the dimensionaliv of the quantum subspace is reduced to two by introducing a semiclassical approximation, but extension to three or four dimensions is straightforward.

πŸ“œ SIMILAR VOLUMES

The semiclassical solution of reactive s
The semiclassical solution of reactive scattering problems by wave packet propagation in hyperspherical coordinates
✍ Nikola MarkoviΔ‡; Gert D. Billing πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 787 KB

The propagation of the solution to the time-dependent Schrijdinger equation using grid methods has been investigated. The convergence of reaction probabilities with respect to the grid size as well as the efficiency of different propagation schemes (Chebyshev, Lanczos) and kinetic energy evaluation

Comparison of boundary-value and initial
Comparison of boundary-value and initial-value methods for the accurate quantum-mechanical solution of the collinear reactive scattering problem
✍ D.J. Diestler; D.G. Truhlar; A. Kuppermann πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 623 KB

## Quantum-mechanical nonreactive and reactive scattering probab$ti<s determined by two independent numerical methods for the collinear H + H2 reaction on a realistic potent&l-energy surface are iri very goad agreement. The results,therefore provide a reliable touchstone far other independent calc