Collect. Czech. Chem. Commun. 2011, 76, 537-552
Published online 2011-04-26 23:49:41

Absorption spectra of nucleic acid bases studied by the symmetry-adapted-cluster configuration-interaction (SAC-CI) method

Tomoo Miyaharaa,b and Hiroshi Nakatsujia,b,*

a Japan Science and Technology Agency, CREST, Japan
b Quantum Chemistry Research Institute (QCRI), Kyodai Katsura Venture Plaza, North building 106, 1-36 Goryo-Oohara, Nishikyo-ku, Kyoto, 615-8245, Japan


The ground and excited states of five nucleic acid bases (adenine, guanine, cytosine, uracil and thymine) were calculated by employing the SAC/SAC-CI (symmetry adapted cluster/SAC configuration-interaction) method. The absorption spectra with the SAC-CI method were compared with the experimental spectra. The spectra obtained with the SAC-CI method were in good agreement with the experimental spectra in gas phase. Comparisons with the calculations with other methods were made.

Keywords: SAC-CI method; Nucleobases; Absorption spectroscopy; Excited states; Ab initio calculations; Quantum chemistry.

References: 30 live references.