Development of electronic excited-state theory for molecular systems: aimed to the mechanism of photosynthesis

2017 Fiscal Year Final Research Report

• Project/Area Number: 26410026
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kyoto University (2016-2017); Institute for Molecular Science (2014-2015)
• Principal Investigator: Fukuda Ryoichi 京都大学, 実験と理論計算科学のインタープレイによる触媒・電池の元素戦略研究拠点ユニット, 特定准教授 (40397592)
• Project Period (FY): 2014-04-01 – 2018-03-31
• Keywords: 量子化学 / 計算化学 / 励起状態 / 機能性色素 / 光合成 / 光化学反応

Outline of Final Research Achievements

A fundamental electronic structure theory has been developed for a proper and accurate description of the electronic excited states of large molecular systems based on the wavefunction theory. Also, an analyzing method has been proposed for complicated electronic-excited states in large molecular systems. The theory can be applied for studying excitations, photo-absorption and fluorescence, fluorescence quenching, photoionization, charge-separation, radical dissociations, excited-state proton-transfer, and so on. The solvent effects and intermolecular interactions can be incorporated into the theory. The theory and computational method have been applied for the analyses of state-of-the-art experimental studies on designing new functional dyes. We have performed the comparison between our wavefunction theory and the conventional density functional theory to investigate the validity and limitation of the density functional theory computations for chemical processes in excited states.

Free Research Field

量子計算化学