Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

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dc.contributor.author Luis Luis, Josep Maria
dc.contributor.author Martí, Josep
dc.contributor.author Duran i Portas, Miquel
dc.contributor.author Andrés, José Luís
dc.contributor.author Kirtman, Bernard
dc.date.issued 1998
dc.identifier.citation Luis, J.M., Martí, J., Duran, M., Andrés, J.L., i Kirtman, B. (1998). Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6. Journal of Chemical Physics, 108 (10), 4123-4130. Recuperat 10 febrer 2011,a http://link.aip.org/link/doi/10.1063/1.475810
dc.identifier.issn 0021-9606 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3238
dc.description.abstract Electrical property derivative expressions are presented for the nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties. For CF4 and SF6, as opposed to HF and CH4, a term that is quadratic in the vibrational anharmonicity (and not previously evaluated for any molecule) makes an important contribution to the static second vibrational hyperpolarizability of CF4 and SF6. A comparison between calculated and experimental values for the difference between the (anisotropic) Kerr effect and electric field induced second-harmonic generation shows that, at the Hartree-Fock level, the nuclear relaxation/infinite frequency approximation gives the correct trend (in the series CH4, CF4, SF6) but is of the order of 50% too small
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Institute of Physics
dc.relation.isformatof Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.475810
dc.relation.ispartof © Journal of Chemical Physics, 1998, vol. 108, núm. 10, p. 4123-4130
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Dinàmica molecular
dc.subject Kerr, Efecte
dc.subject Òptica no lineal
dc.subject Polarització (Electricitat)
dc.subject Kerr, Effet
dc.subject Polarization (Electricity)
dc.subject Nonlinear optics
dc.title Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1063/1.475810


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