| Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2019: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2018: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2017: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
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| Outline of Final Research Achievements |
The concept of “transition state” has been important to intuitively grasp the essence of the kinetics, mechanisms and dynamics of chemical reactions. It is generally difficult to directly observe the transition state due to its short lifetime. However, there have been a few experimental techniques that can obtain the information on the transition state region of the potential energy surface with spectroscopic methods. Such methods are called “transition state spectroscopy”and one of the successful methods is to employ a molecular anion. However, it is frequently difficult to interpret the measured spectrum only from the experimental information since the transition state structure is very different from that of the stable molecule and has a finite lifetime. In this project, we have been performing quantum wave packet dynamics calculations combined with ab initio electronic structure calculations to understand the measured transition state spectra at a quantitative level.
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