Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions
In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previou...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 1998 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/3274 |
| Acceso en línea: | http://hdl.handle.net/10256/3274 |
| Access Level: | acceso abierto |
| Palabra clave: | Dinàmica molecular Relaxació, Fenòmens de Òptica no lineal Polarització (Física nuclear) Molecular dynamics Nonlinear optics Polarization (Nuclear physics) Relaxation phenomena |
| Sumario: | In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes |
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