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An algorithm for R matrix calculations for atom–diatom reactive scattering
Author(s) -
Linderberg Jan
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560350616
Subject(s) - matrix (chemical analysis) , atom (system on chip) , scattering , quantum , wave function , algorithm , physics , quantum mechanics , computer science , chemistry , embedded system , chromatography
Some aspects of R matrix theory that derive from a finite element method implementation of a hyperspherical coordinate formulation of the quantum mechanical three‐body problem are analyzed with a view of designing suitable algorithms. Propagation of the R matrix from a hyperspherical surface to asymptotically appropriate wave fronts is given special attention.
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