Wave packet calculations on nonadiabatic effects for the O(3P)+HF(1Σ+) reaction under hyperthermal conditions
[EN]We present wave packet calculations of total and state-to-state reaction probabilities and integral cross sections for the nonadiabatic dynamics of the O(P-3)+HF -> F(P-2)+ OH((2)Pi) reaction at hyperthermal collision energies ranging from 1.2 to 2.4 eV. The validity of the centrifugal sudden...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2012 |
| País: | España |
| Institución: | Universidad de Salamanca (USAL) |
| Repositorio: | GREDOS. Repositorio Institucional de la Universidad de Salamanca |
| OAI Identifier: | oai:gredos.usal.es:10366/169534 |
| Acceso en línea: | http://hdl.handle.net/10366/169534 |
| Access Level: | acceso abierto |
| Palabra clave: | Potential energy surface Photodetachment spectrum Crónical intersections Scattering Dynamics Electronic states Crossed Beams |
| Sumario: | [EN]We present wave packet calculations of total and state-to-state reaction probabilities and integral cross sections for the nonadiabatic dynamics of the O(P-3)+HF -> F(P-2)+ OH((2)Pi) reaction at hyperthermal collision energies ranging from 1.2 to 2.4 eV. The validity of the centrifugal sudden approximation is discussed for the title reaction and a comprehensive investigation of the influence of nonadiabatic effects on the dynamics of this reactive system at high (hyperthermal) collision energies is presented. In general, nonadiabatic effects are negligible for averaged observables, such as total reaction probabilities and integral cross sections, but they are clearly observed in detailed observables such as rotationally state-resolved reaction probabilities. A critical discussion of nonadiabatic effects on the dynamics of the title reaction is carried out by comparing with the reverse reaction and the characteristics of the adiabatic and diabatic potential energy surfaces involved. |
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