Chemical reaction theory based on orbital energies

2015 Fiscal Year Final Research Report

• Project/Area Number: 24350005
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: University of Yamanashi
• Principal Investigator: TSUNEDA Takao 山梨大学, 総合研究部, 教授 (20312994)
• Project Period (FY): 2012-04-01 – 2016-03-31
• Keywords: 反応の軌道エネルギー論 / 高精度励起エネルギー計算理論 / 反応経路解析

Outline of Final Research Achievements

Chemical reaction theories based on orbital images such as the frontier orbital theory have served as guidelines for reaction designs. However, these theories lack the accuracy required for evaluating reaction paths. In this study, I have extended the orbital-based reaction theories to orbital energy-based reaction theories for path analyses using first-ever accurate orbital energies. Consequently, I have shown that charge transfers are the precursor in the optimum paths of many standard reactions, or else, reactions have a high possibility of taking different paths. I have also succeeded to develop a theory simultaneously providing accurate orbital energies of valence, core and Rydberg orbitals and a excitation energy (band-gap) calculation theory of the highest-level accuracy for nano-scale catalytic reaction analyses.

Free Research Field

理論化学