Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions
dc.contributor.author
dc.date.accessioned
2011-03-21T11:07:56Z
dc.date.available
2010-12-14T12:52:41Z
2011-03-21T11:07:56Z
dc.date.issued
1998
dc.identifier.citation
Kirtman, B., Luis, J.M., i Bishop, D.M. (1998). Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions. Journal of Chemical Physics, 108 (24), 10008-10012. Recuperat 24 març 2011, a http://link.aip.org/link/doi/10.1063/1.476460
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0021-9606
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dc.description.abstract
In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes
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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/10.1063/1.476460
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© Journal of Chemical Physics, 1998, vol. 108, núm. 24, p. 10008-10012
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Articles publicats (D-Q)
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Tots els drets reservats
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dc.title
Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions
dc.type
info:eu-repo/semantics/article
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info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690