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| Título: | Sampling the Initial Conditions for Quasiclassical Trajectory Studies of Vibrational Predissociation |
Autor: | Delgado Barrio, Gerardo CSIC ORCID ; García Vela, Alberto CSIC ORCID; García-Rizo, Clemente; Hernández, Marta I. CSIC ORCID; Villarreal, Pablo CSIC ORCID | Palabras clave: | Vibrational predissociation Sampling initial conditions Van der Waals clusters |
Fecha de publicación: | 1997 | Editor: | Kluwer Academic Publishers | Citación: | Molecular Engineering 7: 219- 230 (1997) | Resumen: | . A method is proposed for selecting initial conditions in order to study the classical dynamics of vibrational predissociation of van der Waals (vdW) clusters. The method starts from the quantum initial state of the system, which is used to sample and weight the initial positions of the different modes. The initial values of the associated momenta are calculated in such a way that they correspond with the total energy and angular momentum of the system initial state, at which the classical trajectory simulation is to be carried out. An application to the case of Cl2—He2 is presented and discussed. c 1997 Kluwer Academic Publishers | URI: | http://hdl.handle.net/10261/102516 | DOI: | 10.1023/A:1008286515894 | Identificadores: | doi: 10.1023/A:1008286515894 issn: 0925-5125 |
| Aparece en las colecciones: | (CFMAC-IFF) Artículos |
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