摘要
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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2004年第19期1867-1870,共4页
Acta Chimica Sinica
