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 uses a coupled-channel hyperspherical coordinate method to solve the Schrodinger equation for the motion of the three nuclei on a...
| Những tác giả chính: | , , |
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| Định dạng: | Journal article |
| Ngôn ngữ: | English |
| Được phát hành: |
Elsevier
2000
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| Tóm tắt: | 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 Schrodinger 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. |
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