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Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid
Wen-mei Wei,Ren-hui Zheng*,Yuan-yuan Jing,Ya-ting Liu,Jun-cheng Hu,Yong Ye,Qiang Shi*
Author NameAffiliationE-mail
Wen-mei Wei Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230026, China  
Ren-hui Zheng* Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China zrh@iccas.ac.cn 
Yuan-yuan Jing Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China  
Ya-ting Liu Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230026, China  
Jun-cheng Hu Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230026, China  
Yong Ye Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230026, China  
Qiang Shi* Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China zrh@iccas.ac.cn 
Abstract:
Using density functional theory and polarizable continuum models, we study the Raman spectra of aqueous peroxynitric acid. The calculated results indicate that the solvent effect has significant influence on the electric dipole transition moments between the ground and excited electronic state and Raman polarizabilities. The theoretical Raman spectra agree well with the experimental results. From the experimental depolarization ratio, we can conclude that peroxynitric acid is not a plane molecule. We also find that the hydrogen bond can enhance IR intensity of hydroxyl group by several times.
Key words:  Aqueous peroxynitric acid, Raman, Theoretical study
FundProject:
过氧硝酸溶液拉曼谱的理论研究
韦文美,郑仁慧*,景园园,刘雅婷,胡骏程,叶勇,史强*
摘要:
使用密度泛函理论和极化连续模型,研究了过氧硝酸溶液的拉曼谱. 理论谱图和实验吻合得较好. 计算结果表明溶剂化效应对从基态到激发电子态的电偶跃迁矩和拉曼极化率有较大的影响. 从实验退偏比,可以推断过氧硝酸不是平面分子. 另外,还发现氢键可以使过氧硝酸氧氢键的红外强度增加许多倍.
关键词:  过氧硝酸溶液,拉曼,理论
DOI:10.1088/1674-0068/24/05/625-630
分类号: