| Budget Amount *help |
¥18,590,000 (Direct Cost: ¥14,300,000、Indirect Cost: ¥4,290,000)
Fiscal Year 2018: ¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2017: ¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2016: ¥7,410,000 (Direct Cost: ¥5,700,000、Indirect Cost: ¥1,710,000)
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| Outline of Final Research Achievements |
The intrinsic reaction coordinate (IRC) is defined as a static reaction path for an elementary reaction. In some case, however, the potential curvature in the direction orthogonal to the reaction path changes from positive to negative, and the reaction path bifurcation occurs. In this project, a global reaction path map is generated for a small gold cluster, as an example, by anharmonic downward distortion following method and IRC calculation, and the condition and frequency at which a reaction path bifurcation occurs are investigated. It is shown that there always exists a transition state in the region close to the valley-ridge transition point. The dynamics effect and branching ratio are further analyzed by AIMD simulations, which leads to a proposal of a dynamical reaction picture.
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