引用本文:
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.
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.
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.
Density Functional Study on the Vibrational Frequencies of Hydrazoic Acid and Methyl Azide
摘要:
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.
English
Density Functional Study on the Vibrational Frequencies of Hydrazoic Acid and Methyl Azide
Abstract:
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.
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Key words:
- Density functional theory
- / vibrational spectra
- / hydrazoic acid
- / methyl azide
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