| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2012: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2011: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2010: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
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| Research Abstract |
This work aims at the systematic reveal of bonding/breaking in hydrogen-bonded networks those are detected in the temperature-dependent terahertz (THz) spectrum, and at the application of THz wave with their benefit. With large-scale and high-accurate calculations, we have analyzed the temperature-dependent THz spectra of the analogue of benzoic acid, salicylic acid and acetyl salicylic acid, those have different hydrogen-bonded networks and typical crystal structures each other. Especially, we performed the calculations with dispersion corrections those well describe the weak hydrogen bond, and succeeded in reproducing the experimental structures in the atomic coordinates and lattice parameters within the error of 1~2 % after the full geometry optimization. With the present study, it is indicated that the peak assignments are much improved with the dispersion-corrected first-principles calculations for complicated THz spectra of molecular crystals with weak interactions.
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