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Vibrational contributions to cubic response functions from vibrational configuration interaction response theory.

著者 Hansen MB , Christiansen O
J Chem Phys.2011 Oct 21 ; 135(15):154107.
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The Lundbeck Foundation Center for Theoretical Chemistry and Center for Oxygen Microscopy and Imaging, Department of Chemistry, University of Århus, DK-8000 Århus C, Denmark.

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In continuation of our recent paper on vibrational quadratic response functions for vibrational configuration interaction wave functions, we present in this paper a derivation and implementation of the pure vibrational cubic response function for vibrational configuration interaction wave functions. In addition, we present combined electronic and vibrational cubic response functions derived from sum-over-states expressions in the Born-Oppenheimer framework and a discussion of complicating issues. The implementation enables analytic calculation of the pure vibrational cubic response function via response theory, which constitutes a part of the vibronic cubic response function.
PMID: 22029297 [PubMed - in process]
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