| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2015: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2014: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2013: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
|
|---|
| Outline of Final Research Achievements |
We implemented our own theoretical method for describing non-adiabatic electron dynamics into the ab-initio electronic structure package, GAMESS. The developed theory was applied to the excited state dynamics of boron clusters involved with highly quasi-degenerate electronic excited states and non-adiabatic electronic mixing.
Analysis of non-adiabatic electron dynamics along chemical reaction process revealed the followings; (i) electronic fluctuations in lower excited states are significant compared to that in higher electronic states (ii) fast diffusion, effective quantum decoherence and suppressed fluctuation of unpaired electrons in highly excited states (iii) difference in the electronic phase randomization between lower and highly excited states (iv) reactivity and activation of unpaired electrons strongly depend on the polarization directions of applied external laser fields, which is highly affected by the anisotoropic feature in electronic structures of boron clusters.
|
