Electron and Proton Transfer Reactions in Condensed Phase: Theoretical and Computational Study

21 July 2011 (Thu), 15:30 - 17:00

4F seminar room (#431-2), MANA Bldg., Namiki site / 並木地区MANA棟4Fセミナー室

Prof. Koji Ando / 安藤耕司　准教授

Dept. of Chemistry, Kyoto University / 京都大学理学研究科化学専攻

Electron and Proton Transfer Reactions in Condensed Phase: Theoretical and Computational Study / 凝縮系における電子・プロトン移動反応の理論とシミュレーション

Electron and proton transfers are fundamental and ubiquitous in chemistry and biochemistry. In particular, they play key roles in biological energy conversion processes such as photosynthesis and respiration. Their theoretical and computational modelin at realistic molecular level is, however, still posing a challenge due to their quantum mechanical nature and strong electrostatic coupling to the complex environment This talk will present our recent research on these subjects. For proton transfers, a semiquantal time-dependent Hartree method has been developed and applied to simple model systems, and now being implemented into molecular dynamics simulation Furthermore, although still in embryo, the method has been extended recently to many-fermion systems by exploiting the perfect-pairing valence-bond theory. For electron transfers, we have found that a combination of fragment molecular orbital and tunneling current methods provides an accurate and efficient tool for elucidating the long-distance electron transfer pathways.

Dr. Yoshitaka Tateyama(館山佳尚)