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Variational calculation of static and dynamic vibrational nonlinear optical properties

The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H2 O and N H3. The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined

© Journal of Chemical Physics, 2007, vol. 127, núm. 8

American Institute of Physics

Author: Luis Luis, Josep Maria
Torrent Sucarrat, Miquel
Christiansen, Ove
Kirtman, Bernard
Date: 2007
Abstract: The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H2 O and N H3. The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined
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Citation: Luis, J.M., Torrent-Sucarrat, M., Christiansen, O., i Kirtman, B. (2007). Variational calculation of static and dynamic vibrational nonlinear optical properties. Journal of Chemical Physics, 127 (8), 084118. Recuperat 21 març 2011, a http://link.aip.org/link/doi/10.1063/1.2770709
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3273
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2770709
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2007, vol. 127, núm. 8
Rights: Tots els drets reservats
Subject: Anàlisi harmònica
Aproximació, Teoria de l’
Càlcul de variacions
Dinàmica molecular
Òptica no lineal
Polarització (Física nuclear)
Approximation theory
Calculus of variations
Harmonic analysis
Molecular dynamics
Nonlinear optics
Polarization (Nuclear physics)
Title: Variational calculation of static and dynamic vibrational nonlinear optical properties
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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