Development of multicomponent quantum mechanics methods and its applications

2017 Fiscal Year Final Research Report

• Project/Area Number: 16K17851
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Gifu University
• Principal Investigator: UDAGAWA Taro 岐阜大学, 工学部, 助教 (70509356)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Keywords: 同位体効果 / 量子多成分系理論 / 水素移動反応 / NEB法

Outline of Final Research Achievements

Recently, we have developed multicomponent quantum mechanics (MC_QM)-nudged elastic band (NEB) method, which can analyze chemical reactions including nuclear quantum effect of light nuclei, such as proton and deuteron. In our research project, we have improved our MC_QM-NEB method and have developed integrated multicenter (IMiC)-MC_QM method to analyze chemical reactions and H/D isotope effects in large systems. We have analyzed H/D isotope effect on rate constants of proton transfer reaction in 7-hydroxyquinoline, total energies of water clusters, and interaction energies in some clathrate hydrate complexes using our MC_QM-NEB and IMiC-MC_QM methods.

Free Research Field

量子化学