DUGiDocsVariational calculation of static and dynamic vibrational nonlinear optical properties
dc.contributor.author
dc.date.accessioned
2011-03-21T10:51:39Z
dc.date.available
2010-12-14T12:53:45Z
2011-03-21T10:51:39Z
dc.date.issued
2007
dc.identifier.citation
Luis, J.M., Torrent-Sucarrat, M., Christiansen, O., i Kirtman, B. (2007). Variational calculation of static and dynamic vibrational nonlinear optical properties. Journal of Chemical Physics, 127 (8), 084118. Recuperat 21 març 2011, a http://link.aip.org/link/doi/10.1063/1.2770709
dc.identifier.issn
0021-9606
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dc.description.abstract
The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H2 O and N H3. The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined
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/10.1063/1.2770709
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© Journal of Chemical Physics, 2007, vol. 127, núm. 8
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Articles publicats (D-Q)
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Tots els drets reservats
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dc.title
Variational calculation of static and dynamic vibrational nonlinear optical properties
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.idgrec
008759
dc.identifier.eissn
1089-7690