Development of multicomponent quantum mechanics methods for analyzing excited state chemical reactions

2023 Fiscal Year Final Research Report

• Project/Area Number: 21K04991
• 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: Gifu University
• Principal Investigator: Udagawa Taro 岐阜大学, 工学部, 准教授 (70509356)
• Co-Investigator(Kenkyū-buntansha): 兼松 佑典 広島大学, 先進理工系科学研究科(工), 助教 (10765936)
• Project Period (FY): 2021-04-01 – 2024-03-31
• Keywords: 原子核の量子効果 / H/D同位体効果 / DFT法 / TD-DFT法 / CI-NEB法

Outline of Final Research Achievements

The applicant has previously developed a chemical reaction analysis method (Multicomponent quantum mechanics CI-NEB (MCQM_CI-NEB Method) using multicomponent quantum mechanics theory that directly incorporates quantum fluctuations of light nuclei, such as hydrogen nuclei, and has elucidated the effects of nuclear quantum fluctuations on chemical reactions. In this research project, the multicomponent quantum mechanics theory has been further developed to enable electronic excited state calculations. Additionally, to expand the applicability of MCQM_CI-NEB method, efforts have been made to accelerate the CI-NEB method, which efficiently searches for reaction pathways and transition states.

Free Research Field

量子化学

Academic Significance and Societal Importance of the Research Achievements

本研究で開発している手法は、原子核を固定された点電荷として取り扱う従来の量子化学計算手法と異なり、原子核自身の量子性を直接取り込むことができる手法である。この手法により、例えば重水素のような同位体原子の精密な取り扱いが可能になり、より実在系に近い理論計算が可能になる。
申請者らはこの手法をさらに拡張し、励起状態の分子物性や化学反応に対する重水素同位体効果の理論計算による解析をも可能にした。