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...
| Հիմնական հեղինակներ: | , , |
|---|---|
| Ձևաչափ: | Journal article |
| Լեզու: | English |
| Հրապարակվել է: |
Elsevier
2000
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| _version_ | 1826294934882222080 |
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| author | Skouteris, D Castillo, J Manolopoulos, D |
| author_facet | Skouteris, D Castillo, J Manolopoulos, D |
| author_sort | Skouteris, D |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-07T03:53:22Z |
| format | Journal article |
| id | oxford-uuid:c208375d-8004-453e-bea8-a80a7688b835 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T03:53:22Z |
| publishDate | 2000 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | oxford-uuid:c208375d-8004-453e-bea8-a80a7688b8352022-03-27T06:05:59ZABC: a quantum reactive scattering programJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:c208375d-8004-453e-bea8-a80a7688b835EnglishSymplectic Elements at OxfordElsevier2000Skouteris, DCastillo, JManolopoulos, DThis 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. |
| spellingShingle | Skouteris, D Castillo, J Manolopoulos, D ABC: a quantum reactive scattering program |
| title | ABC: a quantum reactive scattering program |
| title_full | ABC: a quantum reactive scattering program |
| title_fullStr | ABC: a quantum reactive scattering program |
| title_full_unstemmed | ABC: a quantum reactive scattering program |
| title_short | ABC: a quantum reactive scattering program |
| title_sort | abc a quantum reactive scattering program |
| work_keys_str_mv | AT skouterisd abcaquantumreactivescatteringprogram AT castilloj abcaquantumreactivescatteringprogram AT manolopoulosd abcaquantumreactivescatteringprogram |