| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1234041 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2010 | 5 Pages |
Abstract
To further improve the calculations a Polarizable Continuum Model (PCM) [1,2] was employed to simulate the influence of solvent polarity. It was used in both geometry optimization and spectra simulation. An attempt to find a correlation between the values of dipole moments and the spectral shifts was performed. The results were compared with experiment.
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
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Authors
W. Kuznik, J. Ebothe, I.V. Kityk, K.J. Plucinski, E. Gondek, P. Szlachcic, T. Uchacz, P. Armatys,