期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 12, 期 19, 页码 4959-4967出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b924956g
关键词
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资金
- Austrian Science Fund [P18411-N19]
- Ministry of Education of the Czech Republic (Center for Biomolecules and Complex Molecular Systems) [LC512]
- Praemium Academiae of the Academy of Sciences of the Czech Republic
- Academy of Sciences of the Czech Republic [Z40550506]
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 pi pi* 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.
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