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用密度泛函理论 DFT( B3 LYP) /6-3 1 G* 方法对鸟嘌呤分子的酮 -胺式和醇 -胺式异构体的几何结构、振动谐性力场和红外光谱进行了研究 .理论力场由迁移自相关分子异胞嘧啶和咪唑的力常数标度因子进行标度 .算得振动频率与鸟嘌呤的实验基质隔离 IR光谱比较平均偏差对酮 -胺式和醇 -胺式分别为 6.6和 6.0cm- 1 .根据振动频率的势能分布和 DFT计算的光谱强度值对鸟嘌呤分子的实验振动基频进行了理论归属
The geometrical structures, vibrational harmonic fields and IR spectra of the guanine molecule keto-amine and alcohol-amine isomers were studied by using the density functional theory (DFT) B3LYP / 6-3 1 G * method . The theoretical force field is scaled by the force constant scaling factor that migrates the autocorrelation molecules isocytosine and imidazole. The mean deviation from the IR spectra of the vibrational frequency and the guanine experimental matrix is calculated for both the ketoamine and alcohol amine 6.6 and 6.0 cm-1 respectively. The theoretical vibrational fundamental frequencies of guanine molecules were theoretically assigned according to the potential energy distribution of vibrational frequencies and the spectral intensity values calculated by DFT