Theory and its applications based on density matrix renormalization group for multiple-electronic-state chemical processes

2015 Fiscal Year Final Research Report

• Project/Area Number: 25288013
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Institute for Molecular Science
• Principal Investigator: YANAI Takeshi 分子科学研究所, 理論・計算分子科学研究領域, 准教授 (00462200)
• Co-Investigator(Kenkyū-buntansha): KURASHIGE Yuki 分子科学研究所, 理論・計算分子科学領域, 助教 (30510242) ; MOROKUMA Keiji 京都大学, 福井謙一記念研究センター, シニアリサーチフェロー (40111083)
• Research Collaborator: CHALPUSKY Jakub ; TRAN Lan ; SAITOW Masaaki ; CHUNG Lung Wa ; LIU Fengyi
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 密度行列繰り込み群 / 化学反応 / 励起状態 / フォトクロミック / 酵素反応 / 電子相関 / 量子化学 / 理論計算

Outline of Final Research Achievements

We developed an advanced quantum chemical theory based on density matrix renormalization group (DMRG) for accurately describing complex chemical phenomena associated with reaction pathways mediated through several different electronic states, such as excited states, spin states, oxidation states, etc. In order to properly account for electronic processes involved with multiple electronic states, the multi-state second-order quasi-degenerate perturbation theory was developed and implemented into an efficient computer program. Using the resulting theoretical method, we studied multinuclear transition metal complexes (manganese cluster, diferrate, desaturase) and photofunctioning organic molecule (spiropyran) to elucidate electronic details of the reaction mechanisms and chemical bondings.

Free Research Field

理論化学