苯分子振动光谱的密度泛函理论研究

摘要

用5种常用密度泛函理论法，MP2和HF两种方法计算苯分子的谐振频率，同实验结果进行了比较. HF、MP2两种方法的结果同实验数值相差很大. 在5种DFT法中，BLYP得到结果最好，再现了实验观测的频率. 在确定可测光谱的研究上，表明了BLYP计算是一个很有前途的方法.%Harmonic vibrational frequencies of benzene molecule are calculated by using HF, MP2 and five popular density functional theory (DFT) methods. On the basis of the comparison between calculated and experimental results, assignments of fundamental vibrational modes are examined. Of the five DFT methods, BLYP reproduces the observed fundamental frequencies most satisfactorily which indicates that BLYP calculation is a very promising approach for understanding the observed spectral features.