Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+
dc.contributor.author
dc.date.accessioned
2019-07-10T07:59:29Z
dc.date.available
2019-07-10T07:59:29Z
dc.date.issued
2011-04-15
dc.identifier.issn
0192-8651
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dc.description.abstract
Electronic and vibrational nuclear relaxation (NR) contributions to the dipole (hyper)polarizabilities of the endohedral fullerene Li@C(60) and its monovalent cation [Li@C(60)](+) are calculated at the (U)B3LYP level. Many results are new, while others differ significantly from those reported previously using more approximate methods. The properties are compared with those of the corresponding hypothetical noninteracting systems with a valence electron transferred from Li to the cage. Whereas the NR contribution to the static linear polarizabilities is small in comparison with the corresponding electronic property, the opposite is true for the static hyperpolarizabilities. A relatively small, but non-negligible, NR contribution to the dc-Pockels effect is obtained in the infinite frequency approximation
dc.format.extent
7 p.
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application/pdf
dc.language.iso
eng
dc.publisher
Wiley
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Versió postprint del document publicat a: https://doi.org/10.1002/jcc.21674
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© Journal of Computational Chemistry, 2011, vol. 32, núm. 5, p. 908-914
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Articles publicats (D-Q)
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Tots els drets reservats
dc.source
Reis, Heribert Loboda, O. Avramopoulos, Aggelos Papadopoulos, Manthos G. Kirtman, Bernard Luis Luis, Josep Maria Zaleśny, Robert 2011 Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+ Journal of Computational Chemistry 32 5 908 914
dc.title
Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
016076
dc.type.peerreviewed
peer-reviewed
dc.identifier.eissn
1096-987X