Abstract：The vibrational spectra of thymine were predicted by density functional theory (DFT). In the calculation B3LYP complex function, and diffuse function and polarization function were added to heavy atoms and light atoms. Taking the effects of H-bonds into consideration, the authors added two water molecules in our calculation and simulated the case of forming H-bonds in crystal thymine. Whilst the Raman and infrared spectra of thymine were recorded, and the spectra of thymine calculated from DFT agree with the experimental results. The calculation results in the present paper are more approximate to the experimental data than ever reported. The vibrational modes of thymine were assigned.
尚治国，白 莹，张燕珂，莫育俊*. 胸腺嘧啶振动光谱的DFT理论研究及与实验结果的比较[J]. 光谱学与光谱分析, 2005, 25(12): 2005-2008.
SHANG Zhi-guo, BAI Ying, ZHANG Yan-ke, MO Yu-jun*. Vibrational Spectra of Thymine Calculated from DFT and Their Comparison with Experimental Results. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2005, 25(12): 2005-2008.
[1] YAN Xun-ling, DONG Rui-xin, WANG Qiu-guo, et al(闫循领，董瑞新，王国秋, 等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2005, 25(1), 58. [2] Bernd Giese, Don McNaughton. J. Phys. Chem. B, 2002, 106: 1461. [3] Santamaria R, Charro E, Zacarias A, et al. J. Computational Chemistry, 1999, 20(5): 511. [4] Krystyna Szczepaniak, Martin Szczesniak M, Willis Person B. J. Phys. Chem. A, 2000, 104: 3852. [5] Florian J, Hrouda V. Spectrochim. Acta, 1993, 49A: 921. [6] Aamouche A, Ghomi M, Grajcar L, et al. J. Phys. Chem. A, 1997, 101: 1808. [7] Susi H，Ard J S. Spectrochim.Acta, 1974, 30A, 1843.
