Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials
dc.contributor.author
dc.date.accessioned
2015-10-28T08:58:54Z
dc.date.available
2015-10-28T08:58:54Z
dc.date.issued
2014-01-14
dc.identifier.issn
1549-9618
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dc.description.abstract
Previously, a treatment of the vibrational contribution to nonlinear optical properties for molecules with large amplitude modes in a symmetric double-minimum potential well was devised. The vibronic energies were written as a power series in the field for two limiting cases of the ratio between the field-induced energy and the zero-field splitting energy of the two lowest vibronic states. This treatment is extended here to include all values of the ratio and also an asymmetric double-well potential. It is shown that a consistent treatment of NLO effects in the general case leads to new field expansion coefficients, which are formulated in terms of the usual dipole moment and (hyper)polarizabilities. As an example, the new treatment is applied to the inversion motion of CH3-
dc.description.sponsorship
We thank David Lauvergnat for helpful advice concerning the programs TNUM and ELVIBROT. H.R, J.M.L., and. MG.-B. gratefully acknowledge support from the European Union (MTKD-CT-2006-042488). J.M.L. and M.G.-B. thank the Spanish Ministerio de Ciencia e Innovacion (MICINN, CTQ2011-23156/BQU) and the DIUE of the Generalitat de Catalunya (2009SGR637) for financial support. M.G.-B. thanks the Spanish MEC for a doctoral fellowship (No. AP2010-2517)
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application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
AGAUR/2009-2014/2009 SGR-637
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Reproducció digital del document publicat a: http://dx.doi.org/10.1021/ct400938a
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© Journal of Chemical Theory and Computation, 2014, vol. 10, núm. 1, p. 236-242
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Articles publicats (D-Q)
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Tots els drets reservats
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dc.title
Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
019121
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dc.relation.ProjectAcronym
dc.identifier.eissn
1549-9626