Development and application of theoretical methods for describing complicated and multiple electronic states of quasi-degenerate systems in solution

2021 Fiscal Year Final Research Report

• Project/Area Number: 18K05036
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 32010:Fundamental physical chemistry-related
• Research Institution: Kyushu University
• Principal Investigator: Nakano Haruyuki 九州大学, 理学研究院, 教授 (90251363)
• Project Period (FY): 2018-04-01 – 2022-03-31
• Keywords: 溶液内擬縮退系 / 多配置電子状態理論 / 相対論的電子状態理論 / 積分方程式理論

Outline of Final Research Achievements

We developed multiconfigurational methods applicable to complicated electronic structures of large molecules and integral-equation-theory based methods for quasidegenerate system in solution phase, and applied them to chemical phenomena in solutions including biological and metal systems: New active space GORMAS for MCSCF method, relativistic two-electron repulsive operator for Douglas-Kroll method, implementation of state-averaged MCSCF method into (3D-)RISM-SCF, pKa value by 3D-RISM-SCF theory coupled with linear correction, effect of molecular orientation correlation on solvation free energy in RISM theory, description of large conformational changes of proteins in cosolvents, and Effect of molecular orientation correlation on solvation free energy of RISM theory, description of large conformational changes of proteins in co-solvents, etc.

Free Research Field

理論化学

Academic Significance and Societal Importance of the Research Achievements

溶液内化学過程を分子論的に取り扱う基本的な手法を与えるとともに，触媒化学，生物化学，生物物理など，工業・医療・創薬等を支える基礎的分野への知見を提供した。