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引用本文格式: Liu Jian-Guo,Du Wen-Ge,Qiu Cong-Li,Xia Jie,Zhang Qian,Zhu chenguang. Density Functional Theory Study on Hydrogen Bonding Interaction of Hydroxylamine Nitrate-(H2O)n [J]. J. At. Mol. Phys., 2019, 36: 901 (in Chinese) [刘建国,杜文革,邱从礼,夏杰,张倩,朱晨光. 硝酸羟胺-(H2O)n复合物氢键相互作用的密度泛函研究 [J]. 原子与分子物理学报, 2019, 36: 901]
 
硝酸羟胺-(H2O)n复合物氢键相互作用的密度泛函研究
Density Functional Theory Study on Hydrogen Bonding Interaction of Hydroxylamine Nitrate-(H2O)n
摘要点击 91  全文点击 10  投稿时间:2019-03-17  修订日期:2019-04-18
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DOI编号   
中文关键词   量子化学  硝酸羟胺    氢键  相互作用  密度泛函理论
英文关键词   Quantum chemistry  Hydroxylamine nitrate  Water  Hydrogen bond  Interaction  Density functional theory
基金项目   
作者单位E-mail
刘建国 中国人民解放军63870部队 liujiangnan5676@163.com 
杜文革 中国人民解放军63870部队 8796332676@qq.com 
邱从礼 中国人民解放军63870部队 7893336547@qq.com 
夏杰 中国人民解放军63870部队 6245789874@qq.com 
张倩 中国人民解放军陆军工程大学 5647893245@qq.com 
朱晨光 中国人民解放军63870部队  
中文摘要
    为研究硝酸羟胺-(H2O)n复合物的氢键作用,采用密度泛函B3LYP方法在6-311++G(d, p)基组水平上对硝酸羟胺-(H2O)n复合物的结构进行优化,采用MP2/6-311++G(d, p)方法,经基组叠加误差和零点能校正计算得到复合物的相互作用能。利用自然键轨道分析方法研究复合物氢键作用的本质,并对复合物中水分子的振动光谱进行分析。计算结果表明,硝酸羟胺-(H2O)n复合物存在着6个硝酸羟胺-H2O稳定构型和8个硝酸羟胺-(H2O)2稳定构型,且最稳定构型的相互作用能分别为52.821kJ·mol-1和73.349kJ·mol-1。在硝酸羟胺-(H2O)n复合物中,水中H-O伸缩振动频率明显红移,且红移增大的程度与复合物稳定化能的变化趋势基本一致。
英文摘要
    In order to study the hydrogen bonding interaction of hydroxylamine nitrate-(H2O)n complexes, density functional theory B3LYP/6-311++G(d, p) was employed to obtain the optimized geometries of the hydroxylamine nitrate-(H2O)n complexes. MP2/6-311++G (d, p) was used to calculate the intermolecular interaction energy with basis set superposition error correction and zero point energy correction. The nature of hydrogen bond was studied by means of natural bond orbital analysis, and the vibration spectrum of the water molecule in the complex was analyzed. 6 hydroxylamine nitrate-H2O configurations and 8 hydroxylamine nitrate-(H2O)2 configurations have been obtained respectively. The corresponding interaction energies of the most stable hydroxylamine nitrate-H2O and hydroxylamine nitrate-(H2O)2 are 52.821kJ·mol-1 and 73.349kJ·mol-1. There are large red-shifts for the symmetric H-O stretching vibrational frequencies of water in the hydroxylamine nitrate-(H2O)n complexes, the degree of red-shift increasing is consistent with the variation trend of stabilization energy.

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