Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
An analytical set of field-induced coordinates is defined and is used to show that the vibrational degrees of freedom required to completely describe nuclear relaxation polarizabilities and hyperpolarizabilities is reduced from 3N-6 to a relatively small number. As this number does not depend upon t...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2000 |
| 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:10256/3226 |
| Acceso en línea: | http://hdl.handle.net/10256/3226 |
| Access Level: | acceso abierto |
| Palabra clave: | Aproximació, Teoria de l' Dinàmica molecular Enllaços químics Estructura molecular Molècules Transformacions (Matemàtica) Polarització (Electricitat) Approximation theory Chemical bonds Molecular structure Molecular dynamics Molecules Polarization (Electricity) Transformations (Mathematics) |
| Sumario: | An analytical set of field-induced coordinates is defined and is used to show that the vibrational degrees of freedom required to completely describe nuclear relaxation polarizabilities and hyperpolarizabilities is reduced from 3N-6 to a relatively small number. As this number does not depend upon the size of the molecule, the process provides computational advantages. A method is provided to separate anharmonic contributions from harmonic contributions as well as effective mechanical from electrical anharmonicity. The procedures are illustrated by Hartree-Fock calculations, indicating that anharmonicity can be very important |
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