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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 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

© Journal of Chemical Physics, 2000, vol. 113, núm. 13, p. 5203-5213

American Institute of Physics

Author: Luis Luis, Josep Maria
Duran i Portas, Miquel
Champagne, Benoît
Kirtman, Bernard
Date: 2000
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
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Citation: Luis, J.M., Duran, M., Champagne, B., i Kirtman, B. (2000). Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates. Journal of Chemical Physics, 113 (13), 5203-5213. Recuperat 8 febrer 2011,a http://link.aip.org/link/JCPSA6/v113/i13/p5203/s1
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3226
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1290022
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2000, vol. 113, núm. 13, p. 5203-5213
Rights: Tots els drets reservats
Subject: 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)
Title: Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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