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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

American Institute of Physics

Author: Luis Luis, Josep Maria
Reis, Heribert C.
Papadopoulos, Manthos G.
Kirtman, Bernard
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
Document access: http://hdl.handle.net/2072/101689
Language: eng
Publisher: American Institute of Physics
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: Recercat

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