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DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: comparison of two SCRF continuum models

Preat, Julien; Loos, Pierre-Francois; Assfeld, Xavier; Jacquemin, Denis; Perpete, Eric A


We report the calculation of liquid-phase infrared (IR) and ultraviolet (UV) spectra in the framework of the solute's response to the reaction field of several solvents. In particular, we compare these two properties for the multipolar expansion model developed in the Nancy continuum model (NCM) and the polarized continuum model (PCM) scheme developed in Pise and Naples. All calculations are carried out at the (TD-)DFT/6-311G(2d,2p) level of theory. The cavity size used for modeling the solute...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: International Journal of Quantum Chemistry
DOI: 10.1002/qua.21182


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