| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2014: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2013: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2012: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
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| Outline of Final Research Achievements |
Experimentally obtained terahertz spectra were obtained for small organic molecules or some amino acids. To assign these spectra, DFT calculation under periodic boundary condition of these samples were performed at the same time. By comparing these results, it is found that both frequencies and their intensities of vibrational modes from theoretical calculation were in good agreement with actual measurements.
This assigning method were applied for some topics. The smoothing of terahertz spectra of peptides were caused by the increasing of bond length. In other case, the change of low-frequency modes with structural change in various chemical reactions were revealed. These model cases shows that the combined approach of theory and experiment are useful to discuss low-frequency modes of solid crystals.
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