Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.
A general and practical procedure is described for calculating rate constants for chemical reactions using a minimal number of ab initio calculations and quantum-dynamical computations. The method exploits a smooth interpolating functional developed in the hyperspherical representation. This functio...
| Autors principals: | , |
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| Format: | Journal article |
| Idioma: | English |
| Publicat: |
2004
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