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Title:	Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
Author:	Luis Luis, Josep Maria; Duran i Portas, Miquel; Champagne, Benoît; Kirtman, Bernard
Abstract:	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
Publication date:	2011-02-15
Subject(s):	-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)
Rights:	Tots els drets reservats
Document type:	Article
Published by:	American Institute of Physics
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