Wen-mei Wei, Ren-hui Zheng, Yuan-yuan Jing, Ya-ting Liu, Jun-cheng Hu, Yong Ye, Qiang Shi. Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid[J]. Chinese Journal of Chemical Physics , 2011, 24(5): 625-630. doi: 10.1088/1674-0068/24/05/625-630
Citation: Wen-mei Wei, Ren-hui Zheng, Yuan-yuan Jing, Ya-ting Liu, Jun-cheng Hu, Yong Ye, Qiang Shi. Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid[J]. Chinese Journal of Chemical Physics , 2011, 24(5): 625-630. doi: 10.1088/1674-0068/24/05/625-630

Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid

doi: 10.1088/1674-0068/24/05/625-630
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.20903101 and No.21103003).
  • Received Date: 2011-10-04
  • 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid

doi: 10.1088/1674-0068/24/05/625-630
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.20903101 and No.21103003).

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.

Wen-mei Wei, Ren-hui Zheng, Yuan-yuan Jing, Ya-ting Liu, Jun-cheng Hu, Yong Ye, Qiang Shi. Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid[J]. Chinese Journal of Chemical Physics , 2011, 24(5): 625-630. doi: 10.1088/1674-0068/24/05/625-630
Citation: Wen-mei Wei, Ren-hui Zheng, Yuan-yuan Jing, Ya-ting Liu, Jun-cheng Hu, Yong Ye, Qiang Shi. Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid[J]. Chinese Journal of Chemical Physics , 2011, 24(5): 625-630. doi: 10.1088/1674-0068/24/05/625-630

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