Calculation of torsional and rotational raman spectra of hydrogen peroxide |
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Authors: | G A Pitsevich M B Shundalau and D S Umreiko |
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Institution: | (1) Fraunhofer Institute for Material and Beam Technology (IWS), Winterbergstr 28, 01277 Dresden, Germany |
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Abstract: | 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. |
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