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Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes

American Institute of Physics

Author: Kirtman, Bernard
Luis Luis, Josep Maria
Bishop, David M.
Abstract: In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes
Document access: http://hdl.handle.net/2072/116489
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Dinàmica molecular
Relaxació, Fenòmens de
Òptica no lineal
Polarització (Física nuclear)
Molecular dynamics
Nonlinear optics
Polarization (Nuclear physics)
Relaxation phenomena
Title: Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions
Type: info:eu-repo/semantics/article
Repository: Recercat

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