| 偏二甲肼分子化学键解离能的理论计算 |
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| 引用本文： | 尹东光,高文亮,张彩霞,张静静,张海东.偏二甲肼分子化学键解离能的理论计算[J].火炸药学报,2011,34(3):83-85. |
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| 作者姓名： | 尹东光 高文亮 张彩霞 张静静 张海东 |
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| 作者单位： | 1. 重庆大学化学化工学院,重庆,400044
2. 重庆工商大学废油资源化装备与技术教育部工程研究中心,重庆,400067 |
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| 基金项目： | 中央高校基本科研业务费(CDJZR10220002),中央高校基本科研业务费研究生专项(CDJXS10221144) |
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| 摘 要： | 利用量子化学组合从头算方法和密度泛函理论方法计算了偏二甲肼分子的准确化学键解离能。结果表明,除N—C键外,组合从头算方法对该分子其余键解离能的计算值与文献值都很接近;密度泛函理论中BMK方法的计算结果与组合从头算方法的结果很接近,对于N—H和C—H键,B3P86方法的计算结果稍优于BMK方法,而B3LYP方法则普遍低估了键解离能。由于自旋污染的原因,限制性开壳层方法要优于非限制性方法。计算结果表明,偏二甲肼分子中N—N和N—C键的键解离能最低。
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| 关 键 词： | 量子化学 偏二甲肼 键解离能 组合从头算方法 密度泛函理论 |
Theoretical Calculation of Bond Dissociation Energies for Unsymmetrical Dimethylhydrazine |
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| YIN Dong-guang,GAO Wen-liang,ZHANG Cai-xia,ZHANG Jing-jing,ZHANG Hai-dong.Theoretical Calculation of Bond Dissociation Energies for Unsymmetrical Dimethylhydrazine[J].Chinese Journal of Explosives & Propellants,2011,34(3):83-85. |
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| Authors: | YIN Dong-guang GAO Wen-liang ZHANG Cai-xia ZHANG Jing-jing ZHANG Hai-dong |
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| Affiliation: | YIN Dong-guang1,GAO Wen-liang1,ZHANG Cai-xia1,ZHANG Jing-jing1,ZHANG Hai-dong2(1.College of Chemistry and Chemical Engineering,Chongqing University,Chongqing 400044,China,2.Engineering Research Centre for Waste Oil Recovery Technology and Equipment,Ministry of Education,Chongqing Technology and Business University,Chongqing 400067,China) |
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| Abstract: | Composite ab initio methods and density functional theory(DFT) methods were used to calculate accurate bond dissociation energies(BDEs) of unsymmetrical dimethylhydrazine(UDMH).It is found that the results calculated by composite ab initio methods are in good agreement with literature values for all other types of bonds of the molecule except the N-C bond.Of the results calculated by DFT methods,BMK gives very similar results with composite ab initio methods.For the N-H and C-H bonds,B3P86 performs slightly... |
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| Keywords: | quantum chemistry UDMH bond dissociation energy composite ab initio methods DFT |
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