Density Functional Study on the Vibrational Frequencies of Hydrazoic Acid and Methyl Azide

摘要

Harmonic vibrational frequencies of hydrazoic acid and methyl azide are calculated using HF MP2 methods and five popular density functional (DFT) methods and compared with experirnental results. Of these seven methods. BLYP reproduces the observed frequencies most satisfactorily. while the results in HF and MP2 are worse. These indicate the BLYP calculation is a very promising approach for understanding the observed spectral features.