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Variational calculation of vibrational linear and nonlinear optical properties

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

© Journal of Chemical Physics, 2005, vol. 122, núm. 20

American Institute of Physics

Author: Torrent Sucarrat, Miquel
Luis Luis, Josep Maria
Kirtman, Bernard
Date: 2005
Abstract: 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
Format: application/pdf
Citation: Torrent-Sucarrat, M., Luis, J.M., i Kirtman, B. (2005). Variational calculation of vibrational linear and nonlinear optical properties. Journal of Chemical Physics, 122 (20), 204108. Recuperat 24 març 2011, a http://link.aip.org/link/doi/10.1063/1.1909031
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3275
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1909031
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2005, vol. 122, núm. 20
Rights: Tots els drets reservats
Subject: 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)
Title: Variational calculation of vibrational linear and nonlinear optical properties
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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