| Budget Amount *help |
¥17,940,000 (Direct Cost: ¥13,800,000、Indirect Cost: ¥4,140,000)
Fiscal Year 2015: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2014: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2013: ¥7,020,000 (Direct Cost: ¥5,400,000、Indirect Cost: ¥1,620,000)
Fiscal Year 2012: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
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| 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.
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