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Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
Luis Luis, Josep Maria; Duran i Portas, Miquel; Champagne, Benoît; Kirtman, Bernard
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
15-02-2011
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)
Tots els drets reservats
Artículo
American Institute of Physics
         

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