Résumé
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.
langue originale | Anglais |
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Pages (de - à) | 5203-5213 |
Nombre de pages | 11 |
journal | The journal of chemical physics |
Volume | 113 |
Numéro de publication | 13 |
Les DOIs | |
Etat de la publication | Publié - 1 oct. 2000 |