Establishment of the assigning method of terahertz spectra of organic molecules
Project/Area Number |
24760049
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Research Category |
Grant-in-Aid for Young Scientists (B)
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Allocation Type | Multi-year Fund |
Research Field |
Applied optics/Quantum optical engineering
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Research Institution | Shizuoka University |
Principal Investigator |
KAMBARA Ohki 静岡大学, 電子工学研究所, 准教授 (90452490)
|
Project Period (FY) |
2012-04-01 – 2015-03-31
|
Project Status |
Completed (Fiscal Year 2014)
|
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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Keywords | テラヘルツ分光 / DFT / 周期境界条件 / アミノ酸 / ペプチド / 有機分子 |
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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Report
(4 results)
Research Products
(20 results)