Intersystem Crossing and Characterization of Dark States in the Pyrimidine Nucleobases Uracil, Thymine, and 1-Methylthymine

The ground and low-lying excited states of the pyrimidine nucleo bases uracil, thymine, and 1-methylthymine have been characterized using ab initio coupled-cluster with approximate doubles (CC2) and a combination of density functional theory (DFT) and semiempirical multireference configuration inter...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11809-11816
Hauptverfasser:	Etinski, Mihajlo, Fleig, Timo, Marian, Christel M
Format:	Artikel
Sprache:	eng
Schlagworte:	Electrons Kinetics Models, Chemical Pyrimidines - chemistry Quantum Theory Thermodynamics Thymine - analogs & derivatives Thymine - chemistry Uracil - chemistry
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