Ítem
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Luis Luis, Josep Maria
Duran i Portas, Miquel Champagne, Benoît Kirtman, Bernard |
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| 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 | |
| http://hdl.handle.net/2072/101684 | |
| eng | |
| American Institute of Physics | |
| Tots els drets reservats | |
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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) |
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| Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates | |
| info:eu-repo/semantics/article | |
| Recercat |
