Calculation of torsional and rotational raman spectra of hydrogen peroxide

We present calculated intensity distributions in torsional, rotational, and torsional-rotational Raman lines in spectra of hydrogen peroxide. Ab initio calculations of polarizability tensor components as functions of internal rotation angle were carried out in the HF/6-311G approximation. It is shown that the structure and transformational properties of the polarizability tensor components of hydrogen peroxide in extended molecular symmetry group G4(EM) permit formation of purely rotational and torsional and rotational-torsional Raman spectra. Common expressions to calculate Raman line intensities governed by torsional and rotational motions of the non-rigid symmetric top molecule are obtained. The torsional components of the line intensities have been calculated by estimating the appropriate matrix elements. The contribution of rotational components has been calculated using the 3j-symbols technique.

This is a preview of subscription content, access via your institution.

References

  1. 1.

    R. H. Hunt, R. A. Leacock, C. W. Peters, and K. T. Hecht, J. Chem. Phys., 42, 1931–1942 (1965).

    Article  ADS  Google Scholar 

  2. 2.

    P. Helminger, W. C. Bowman, and F. C. DeLucia, J. Mol. Spectrosc., 85, 120–130 (1981).

    Article  ADS  Google Scholar 

  3. 3.

    J. J. Hillman, D. E. Jennings, W. B. Olson, and A. Goldman, J. Mol. Spectrosc., 117, 46–59 (1986).

    Article  ADS  Google Scholar 

  4. 4.

    J.-M. Flaud, C. Camy-Peyret, J. W. C. Johns, and B. Carli, J. Chem. Phys., 91, 1504–1510 (1989).

    Article  ADS  Google Scholar 

  5. 5.

    C. Camy-Peyret, J.-M. Flaud, J. W. C. Johns, and M. Noel, J. Mol. Spectrosc., 155, 84–104 (1992).

    Article  ADS  Google Scholar 

  6. 6.

    A. V. Shashok, M. B. Shundalau, and G. A. Pitsevich, Zh. Prikl. Spektrosk., 75, No. 2, 153–158 (2008).

    Google Scholar 

  7. 7.

    http://www.msg.ameslab.gov/GAMESS/GAMESS.html.

  8. 8.

    M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem., 14, 1347–1363 (1993).

    Article  Google Scholar 

  9. 9.

    M. A. El’yashevich, Atomic and Molecular Spectroscopy [in Russian], URSS, Moscow (2001).

    Google Scholar 

  10. 10.

    P. R. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy, NRC Research Press, Ottawa (1998).

    Google Scholar 

  11. 11.

    R. N. Zare, Angular Momentum, Wiley, New York (1988).

    Google Scholar 

Download references

Author information

Affiliations

Authors

Corresponding author

Correspondence to G. A. Pitsevich.

Additional information

Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 77, No. 1, pp. 53–62, January–February, 2010.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Pitsevich, G.A., Shundalau, M.B. & Umreiko, D.S. Calculation of torsional and rotational raman spectra of hydrogen peroxide. J Appl Spectrosc 77, 45–54 (2010). https://doi.org/10.1007/s10812-010-9291-y

Download citation

Keywords

  • hydrogen peroxide
  • Raman spectrum
  • polarizability tensor
  • rotational spectrum
  • torsional-rotational spectrum
  • 3j-symbols
  • ab initio calculations