Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
dc.contributor.author
dc.date.accessioned
2011-06-16T12:41:54Z
dc.date.available
2011-06-16T12:41:54Z
dc.date.issued
2010
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Zalésny, R., Bulik, I.W., Bartkowiak, W., Luis Luis, J.M., Avramopoulos, A., Papadopoulos, M., et al. (2010). Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene. Journal of Chemical Physics, 133 (24), 244308-1 - 244308-7. Recuperat 16 juny de 2011, a http://jcp.aip.org/resource/1/jcpsa6/v133/i24/p244308_s1
dc.identifier.issn
0021-9606
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dc.description.abstract
In this study we report on the electronic and vibrational (hyper)polarizabilities of donor–acceptorsubstituted azobenzene. It is observed that both electronic and vibrational contributions to the electric
dipole first hyperpolarizability of investigated photoactive molecule substantially depend on the conformation. The contributions to the nuclear relaxation first hyperpolarizability are found to be quite important in the case of two considered isomers (cis and trans). Although the double-harmonic term is found to be the largest in terms of magnitude, it is shown that the total value of the nuclear relaxation contribution to vibrational first hyperpolarizability is a result of subtle interplay of higher-order contributions. As a part of the study, we also assess the performance of long-range-corrected density
functional theory in determining vibrational contributions to electric dipole (hyper)polarizabilities. In most cases, the applied long-range-corrected exchange correlation potentials amend the drawbacks of their conventional counterparts
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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/10.1063/1.3516209
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© Journal of Chemical Physics, 2011, vol. 133, núm. 24, p. 244308
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
013283
dc.identifier.eissn
1089-7690