小金刚烃分子结构和拉曼光谱的理论研究

Theoretical Study of Molecular Structure and Raman Spectra for Lower Diamondoids

采用密度泛函理论 (DFT) ,在B3LYP/6 3 1G 水平上 ,对金刚烃分子 (C4n+ 6H4n + 12 ,n =1～ 4)的全部七种分子结构进行构型优化 ,筛选出最低能量构型 .并在此基础上 ,对其拉曼光谱进行计算 ,根据振动模式对其特征峰进行了指认 .

Using B3LYP/6-31G* method of DFT to optimize and investigate the energy of all the seven structures of diamondoids (C4n+6H4n+12, n = 1 similar to 4), and the lowest energy structure was got. At the same level, their Raman spectra were investigated, and the harmonic vibratory mode of the peaks was indicated subsequently.