Citation: Ai Ping FU, Dong Mei DU, Zheng Yu ZHOU. Density Functional Study on the Vibrational Frequencies of Hydrazoic Acid and Methyl Azide[J]. Chinese Chemical Letters, ;1999, 10(7): 619-622. shu

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

1.
Department of Chemistry Qufu Normal University, Shandong, Qufu, 273165;
2.
State Key Laboratory Crystal Materials Shandong University, Shandong, Jinan, 250100

Received Date: 1 January 1999

Fund Project: This work was supported b> the Natural Science Foundation of Shandong Province, the National Kev Laboratory Foundation of Crystal Material and the National Natural Science Foundation of China (2967305)

Harmonic vibrational frequencies of hydrazoic acid and methy azidc calsulated using HF.MP2 methods and five pipular density functional(DFT)methods and compared with experimental results.Of these seven methods.BLYP reproduces the observed frequencies most satisfactorily.while the results in HF and MP2 are worse.These imdicate the BLYP calculation is a very promising approach for understanding the obser spectral features.
- Density functional theory,
- vibrational spectra,
- hydrazoic acid,
- methyl azide
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