Linear response functions for a vibrational configuration interaction state

Ove Christiansen, Jacob Kongsted, Martin J. Paterson, Josep M. Luis

Research output: Contribution to journalArticle

51 Citations (Scopus)
70 Downloads (Pure)

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. © 2006 American Institute of Physics.

Original languageEnglish
Article number214309
Number of pages12
JournalJournal of Chemical Physics
Volume125
Issue number21
DOIs
Publication statusPublished - 2006

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