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Linear response functions for a vibrational configuration interaction state

Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approach

© Journal of Chemical Physics, 2006, vol. 125, núm. 21

American Institute of Physics

Author: Christiansen, Ove
Kongsted, Jacob
Paterson, Martin J.
Luis Luis, Josep Maria
Date: 2006
Abstract: Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approach
Format: application/pdf
Citation: Christiansen, O., Kongsted,J., Paterson, M.J. i Luis, J.M. (2006). Linear response functions for a vibrational configuration interaction state. Journal of Chemical Physics, 125 (21), 214309. Recuperat 10 febrer 2011,a http://link.aip.org/link/doi/10.1063/1.2400226
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3237
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2400226
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2006, vol. 125, núm. 21
Rights: Tots els drets reservats
Subject: Anàlisi numèrica
Convergència (Matemàtica)
Funcions
Dinàmica molecular
Models lineals (Estadística)
Polarització (Física nuclear)
Convergence
Functions
Linear models (Statistics)
Molecular dynamics
Numerical analysis
Polarization (Nuclear physics)
Title: Linear response functions for a vibrational configuration interaction state
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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