Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5419018 | Journal of Molecular Structure: THEOCHEM | 2006 | 7 Pages |
Abstract
Time dependent density functional theory (TD-DFT) using different gradient-corrected density functionals, Becke's three-parameter hybrid method using the Lee-Yang-Parr correlation functional (B3LYP), Becke's exchange functional and Lee-Yang-Parr correlation functional (BLYP) and an hybrid DFT/HF approach based on the Perdew-Burke-Erzenrhof exchange-correlation functional (PBE1PBE), are applied to calculate vertical transitions from ground to the low-lying singlet electronic excited states of 1,2,3-triazine, in vacuum and in aqueous solution. Our results are in excellent agreement with a recent high resolution UV/VUV experimental work in the gas phase and with previous high level computational methods in vacuum and in solution. The results clearly show the potentialities of the combined TD-DFT/CPCM approach, within the gradient-corrected approximation (GGA), on aquo-complexes for the study of structural and spectroscopic properties in liquid phase.
Related Topics
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Physical and Theoretical Chemistry
Authors
Costantino Zazza, Andrea Grandi, Luigi Bencivenni, Massimiliano Aschi,