π-Electronic Structures of DNA-Bases with Normal, Tautomeric and Ionized Forms
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概要
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ASMO-SCF-CI calculations on the DNA-bases with both the normal and the tautomeric forms are carried out within the framework of the π-electron approximation and in terms of the Pariser-Parr-Pople approximation. The comparison between the electronic structures of the two forms is systematically made. The electronic structures for the anion, the cation and the first-triplet states of the bases are also calculated by means of the unrestricted Hartree-Fock method. It is shown that there is a close resemblance between the electronic states of the normal bases and those of the tautomeric ones: A⟷G^*, U⟷C^*, G⟷A^* and C⟷U^*. It is also shown for each of the bases that the excitation to triplet states and the ionization lead to large redistributions of π-electron densities whereas the excitation to singlet states does not. The calculated excitation energies for singlet states are in close agreement with observed ultra-violet absorption date on the lowest three absorption bands.
- 社団法人日本物理学会の論文
- 1968-12-05
著者
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Suzuki Hideo
Department of Information and Network Science, Chiba Institute of Technology
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MIYATA Takashi
Department of Iron and Steel Engineering, Nagoya University
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YOMOSA Sigeo
Department of Physics, Nagoya University
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Yomosa Sigeo
Department Of Physics Faculty Of Science Nagoya University
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Miyata Takashi
Department Of Physics Waseda University
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Miyata Takashi
Department Of Chemistry And Materials Engineering Kansai University
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Miyata Takashi
Department Of Biophysics Faculty Of Science Kyoto University
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Suzuki Hideo
Department Of Cardiology Surugadai Nihon University Hospital
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Suzuki Hideo
Department of Bioscience Research, Tsukuba Research Laboratory, Toagosei Co., Ltd.
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Miyata Takashi
Department of Physics, Waseda University
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MIYATA Takashi
Department of Applied Physics, Tokai University
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