An ab initio study on the geometries and vibrational frequencies of hydrazoic acid and methyl azide

被引：0
|
作者：
Wang, ZZ [1 ]
机构：
[1] Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China
来源：
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 434卷
关键词：
ab initio study; geometrical parameters; vibrational frequencies;
D O I：
暂无
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The geometric parameters for hydrazoic acid and methyl azide were optimized at the HF/6-31G** and MP2/6-31G** levels and the vibrational frequencies of the compounds were calculated by use of these optimized geometries. The experimental frequencies an assigned on the basis of the calculated results. The effects of deutero-substitution and substitution of hydrogen in HN3 by a methyl group are also discussed. (C) 1998 Elsevier Science B.V. All rights reserved.
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页码：1 / 5
页数：5
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