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Title:
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Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions
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Author:
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Kirtman, Bernard; Luis Luis, Josep Maria; Bishop, David M.
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Abstract:
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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 |
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Publication date:
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2011-03-22 |
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Subject(s):
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-Dinàmica molecular
-Relaxació, Fenòmens de
-Òptica no lineal
-Polarització (Física nuclear)
-Molecular dynamics
-Nonlinear optics
-Polarization (Nuclear physics)
-Relaxation phenomena |
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Rights:
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Tots els drets reservats |
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Document type:
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Article |
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Published by:
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American Institute of Physics
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