Assessment of PBE0 for evaluating the absorption spectra of carbonyl molecules.

Autor:	Wathelet, Valérie, Preat, Julien, Bouhy, Michaël, Fontaine, Michèle, Perpète, Eric A., André, Jean‐Marie, Jacquemin, Denis
Předmět:	ABSORPTION spectra MOLECULAR spectroscopy EXCITON theory CHEMICAL bonds
Zdroj:	International Journal of Quantum Chemistry; 2006, Vol. 106 Issue 8, p1853-1859, 7p
Abstrakt:	Using the parameter‐free PBE0 hybrid functional, we compute the UV/Vis spectra of a series of solvated compounds presenting a carbonyl chromophoric unit linked to a carbon–carbon double bond. It turns out that PBE0 is extremely efficient for accurately reproducing experimental values, with a mean unsigned error of 7 nm for an extended set of compounds, although no fitting or statistical treatments are performed. PBE0 has a predictive efficiency comparable to the well‐known Woodward–Fieser empirical formula, and can therefore be used to extend these rules without requiring additional experimental results. Consequently, the UV/Vis spectra of several compounds that have not yet been synthesized are predicted. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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