Desenvolupament, implementació i aplicació de nova metodologia pel càlcul de la contribució vibracional a les propietats elèctriques: contribucions de relaxació nuclear i curvatura
The vibrational contribution to nonlinear optics (NLO) properties is the mean goal of study of this Thesis. The vibrational contribution can be split in the nuclear relaxation contribution and the curvature contribution. Nuclear relaxation contribution is caused by the changes in the equilibrium geo...
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| Tipo de recurso: | tesis doctoral |
| Estado: | Versión publicada |
| Fecha de publicación: | 1999 |
| País: | España |
| Institución: | CBUC, CESCA |
| Repositorio: | TDR. Tesis Doctorales en Red |
| OAI Identifier: | oai:www.tdx.cat:10803/96821 |
| Acceso en línea: | http://hdl.handle.net/10803/96821 |
| Access Level: | acceso abierto |
| Palabra clave: | Nonlinear optics Òptica no lineal Óptica no lineal Vibrational contribution Contribució vibracional Contribución vibracional Nuclear relaxation contribution Contribució de relaxació nuclear Contribución de relajación nuclear Curvature contribution Contribució de curvatura Contribución de curvatura 535 544 |
| Sumario: | The vibrational contribution to nonlinear optics (NLO) properties is the mean goal of study of this Thesis. The vibrational contribution can be split in the nuclear relaxation contribution and the curvature contribution. Nuclear relaxation contribution is caused by the changes in the equilibrium geometry induced by the electric field, while the perturbation on the potential energy surface curvature generates the curvature contribution. The general results of the present Thesis are: the development of new methodology to the calculation of the vibrational contribution, the implementation of the new developed methodology in order to facilitate the routine calculation of the NLO properties, the systematic investigation of the importance of vibrational contribution for several chemical systems |
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