2013 Fiscal Year Final Research Report
Interpretation of temperature-dependent terahertz spectra by the first-principles calculations, and hydrogen-bonded networks
| Project/Area Number |
22550003
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Tohoku University |
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Principal Investigator |
TAKAHASHI Masae 東北大学, (連合)農学研究科(研究院), 准教授 (80183854)
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| Project Period (FY) |
2010-04-01 – 2013-03-31
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| Keywords | 生物物理化学 / テラヘルツ分光法 / 第一原理計算 |
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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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