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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

American Institute of Physics

Author: Christiansen, Ove
Kongsted, Jacob
Paterson, Martin J.
Luis Luis, Josep Maria
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
Document access: http://hdl.handle.net/2072/101677
Language: eng
Publisher: American Institute of Physics
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: Recercat

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