Title:
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Variational calculation of vibrational linear and nonlinear optical properties
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Author:
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Torrent Sucarrat, Miquel; Luis Luis, Josep Maria; Kirtman, Bernard
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Abstract:
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A variational approach for reliably calculating vibrational linear and nonlinear optical properties of molecules with large electrical and/or mechanical anharmonicity is introduced. This approach utilizes a self-consistent solution of the vibrational Schrödinger equation for the complete field-dependent potential-energy surface and, then, adds higher-level vibrational correlation corrections as desired. An initial application is made to static properties for three molecules of widely varying anharmonicity using the lowest-level vibrational correlation treatment (i.e., vibrational Møller-Plesset perturbation theory). Our results indicate when the conventional Bishop-Kirtman perturbation method can be expected to break down and when high-level vibrational correlation methods are likely to be required. Future improvements and extensions are discussed |
Publication date:
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2011-03-22 |
Subject(s):
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-Perturbation (Mathematics) -Anàlisi harmònica -Aproximació, Teoria de l' -Càlcul de variacions -Dinàmica molecular -Holografia -Models lineals (Estadística) -Pertorbació (Matemàtica) -Polarització (Electricitat) -Approximation theory -Calculus of variations -Harmonic analysis -Holography -Linear models (Statistics) -Molecular dynamics -Polarization (Electricity) |
Rights:
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Tots els drets reservats |
Document type:
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Article |
Published by:
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American Institute of Physics
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