The UV absorption of nucleobases: semi-classical ab initio spectra simulations

0353580 - ÚOCHB 2011 RIV GB eng J - Journal Article
Barbatti, M. - Aquino, A. J. A. - Lischka, Hans
The UV absorption of nucleobases: semi-classical ab initio spectra simulations.
Physical Chemistry Chemical Physics. Roč. 12, č. 19 (2010), s. 4959-4967. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512
Grant - others:Special Research Program(AT) P18411-N19
Institutional research plan: CEZ:AV0Z40550506
Keywords : semi-classical simulations * UV absorption spectra * nucleobases
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010

Semi-classical simulations of the UV-photoabsorption cross sections of adenine, guanine, cytosine, thymine, and uracil in gas phase were performed at the resolution-of-identity coupled cluster to the second-order (RI-CC2) level. With the exception of cytosine, the spectra of the other four nucleobases show a two band pattern separated by a low intensity region. The spectrum of cytosine is shaped by a sequence of three bands of increasing intensity. The first band of guanine is composed by two pp transitions of similar intensities. The analysis of individual contributions to the spectra allows a detailed assignment of bands. It is shown that the semi-classical simulations are able to predict general features of the experimental spectra, including their absolute intensities.
Permanent Link: http://hdl.handle.net/11104/0192803