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Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3

A general reduced dimensionality finite field nuclear relaxation method for calculating vibrational nonlinear optical properties of molecules with large contributions due to anharmonic motions is introduced. In an initial application to the umbrella (inversion) motion of NH3 it is found that difficulties associated with a conventional single well treatment are overcome and that the particular definition of the inversion coordinate is not important. Future applications are described

© Journal of Chemical Physics, 2009, vol. 131, núm. 3

American Institute of Physics

Author: Luis Luis, Josep Maria
Reis, Heribert C.
Papadopoulos, Manthos G.
Kirtman, Bernard
Date: 2009
Abstract: A general reduced dimensionality finite field nuclear relaxation method for calculating vibrational nonlinear optical properties of molecules with large contributions due to anharmonic motions is introduced. In an initial application to the umbrella (inversion) motion of NH3 it is found that difficulties associated with a conventional single well treatment are overcome and that the particular definition of the inversion coordinate is not important. Future applications are described
Format: application/pdf
Citation: Luis, J.M., Reis, H., Papadopoulos, M., i Kirtman, B. (2009). Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3. Journal of Chemical Physics, 131 (3), 034116. Recuperat 11 febrer 2011, a http://link.aip.org/link/doi/10.1063/1.3171615
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3243
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.3171615
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Is part of: © Journal of Chemical Physics, 2009, vol. 131, núm. 3
Rights: Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics
Subject: Amoníac
Dinàmica molecular
Molècules
Òptica no lineal
Ammonia
Molecules
Molecular dynamics
Nonlinear optics
Title: Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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