ABC: a quantum reactive scattering program
نویسندگان
چکیده
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 uses 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+ H2, F+ H2, and Cl+ H2 reactions, and tried and tested potential energy surfaces for these reactions are included within the program as Fortran subroutines. 2000 Elsevier Science B.V. All rights reserved.
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