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