ASMO-SCF-CI Calculations on Bacteriochlorophyll and Bacteriopheophytin with Neutral, Monocationic and Monoanionic Forms
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概要
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The m-electronic structures of bacteriocltlorophyll and bacterjopheophytimwith neutral, monocationic and xtaonoanionic foraaas are investigated. The n-radical dotcblet states are calculated by Cl ?vtet1aod, using the electronic configura-tions constructed from the SCF-PPP orbitals calculated for neutral ?vto1ecu1e.The calculated excitation energies and the oscillator strengths are found to be ina fairly good agreenaent with experiments. Comparing our theoretical resultswith the experiments on tl?e reaction center of photosynthetic bacteriuna, weconclude that m-cation radical of bacteriochlorophyll (not bacteriopheophytin)is formed at the initial stage of the light reaction of photosynthesis.
- 社団法人日本物理学会の論文
- 1977-03-15
著者
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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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NAGAE Hiroyoshi
Department of Physics,Nagoya University
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Nagae Hiroyoshi
Department Of Physics Nagoya University
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YOMOSA Shigeo
Department of Physics,Nagoya University
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YOMOSA Shigeo
Department of Physics, Medical University of Nara
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