Electron Affinities of Uracil: Microsolvation Effects and Polarizable Continuum Model

We present adiabatic electron affinities (AEAs) and the vertical detachment energies (VDEs) of the uracil molecule interacting with one to five water molecules. Credibility of MP2 and DFT/B3LYP calculations is supported by comparison with available benchmark CCSD(T) data. AEAs and VDEs obtained by M...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (9), p.2343-2351
Hauptverfasser:	Melicherčík, Miroslav, Pašteka, Lukáš F, Neogrády, Pavel, Urban, Miroslav
Format:	Artikel
Sprache:	eng
Schlagworte:	Benchmarking Continuums Dielectric constant Electron affinity Electrons Hydrogen Bonding Mathematical models Models, Molecular Reproduction Solvents Solvents - chemistry Uracil Uracil - chemistry
Online-Zugang:	Volltext
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