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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

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

© Journal of Chemical Physics, 1998, vol. 108, núm. 10, p. 4123-4130

American Institute of Physics

Author: Luis Luis, Josep Maria
Martí, Josep
Duran i Portas, Miquel
Andrés, José Luís
Kirtman, Bernard
Date: 1998
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
Format: application/pdf
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
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3238
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.475810
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 1998, vol. 108, núm. 10, p. 4123-4130
Rights: Tots els drets reservats
Subject: Dinàmica molecular
Kerr, Efecte
Òptica no lineal
Polarització (Electricitat)
Kerr, Effet
Polarization (Electricity)
Nonlinear optics
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
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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