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 elect...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.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.20903101 and No.21103003）.
文摘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.
