中文摘要：

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．

英文摘要：

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.