ABC: a quantum reactive scattering program. This article describes a quantum mechanical reactive scattering program for atom-diatom chemical reactions that we have written during the past several years. The program use a coupled-channel hyperspherical coordinate method to solve the Schrödinger equation for the motion of the three nuclei on a single Born-Oppenheimer potential energy surface. It has been tested for all possible deuterium-substituted isotopomers of the H+H 2 , F+H 2 , and Cl+H 2 reactions, and tried and tested potential energy surfaces for these reactions are included within the program as Fortran subroutines.
Keywords for this software
References in zbMATH (referenced in 4 articles )
Showing results 1 to 4 of 4.
- Sokolovski, D.; Akhmatskaya, E.; Sen, S. K.: Extracting (S)-matrix poles for resonances from numerical scattering data: type-II Padé reconstruction (2011)
- Manuali, C.; Laganà, A.; Rampino, S.: GriF: a Grid framework for a web service approach to reactive scattering (2010)
- Skouteris, Dimitrios; Costantini, Alessandro; Laganà, Antonio; Sipos, Gergely; Balaskó, Ákos; Kacsuk, Péter: Implementation of the ABC quantum mechanical reactive scattering program on the EGEE grid platform (2008) ioport
- Skouteris, D.; Castillo, J. F.; Manolopoulos, D. E.: ABC: a quantum reactive scattering program (2000)