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

被引：0
|
作者：
Ai Ping FU
Dong Mei DU
Zheng Yu ZHOU (Department of Chemistry Qufu Normal University. Shandong. Qufu. 273165)(State Key Laboratory Crystal Materials Shandong University
机构：
来源：
Chinese Chemical Letters | 1999年 / 07期
关键词：
Density functional theory; vibrational spectra; hydrazoic acid; methyl azide;
D O I：
暂无
中图分类号：
O641 [结构化学];
学科分类号：
070304 ; 081704 ;
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.
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页码：619 / 622
页数：4
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