DUGiDocsDetermination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
dc.contributor.author
dc.date.accessioned
2011-02-08T11:34:22Z
dc.date.available
2010-12-14T12:53:10Z
2011-02-08T11:34:22Z
dc.date.issued
2000
dc.identifier.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
dc.identifier.issn
0021-9606
dc.identifier.uri
dc.description.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
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1290022
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© Journal of Chemical Physics, 2000, vol. 113, núm. 13, p. 5203-5213
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.idgrec
002854
dc.identifier.eissn
1089-7690