Abstract
We present the calculated intensity distributions in torsional-rotational IR absorption bands of hydrogen peroxide. The torsional components of the band intensities have been calculated based on the appropriate matrix element computations. The contribution of the rotational components has been calculated using the 3j-symbols technique. The calculations have proved the reliability of available data on rotational constants, barrier heights of internal rotation, and locations of torsional-rotational levels of hydrogen peroxide.
Highlights
Hydrogen peroxide is the simplest non-rigid molecule and has served for a long time [1,2,3,4,5] and continues to serve [6,7,8,9] as the subject of spectral research and quantum-chemical calculations of the geometry and electronic structure [10,11,12,13,14,15]
Because heights of torsional barriers, the position of torsional-rotational energy levels, and rotational constants of H2O2 are used as starting data to calculate absorption band intensities due to torsional-rotational transitions, the agreement of the calculated and experimental band intensities would provide additional confirmation that the calculated frequencies of torsional-rotational spectra that were calculated earlier are correct
It was shown that the relative intensities of absorption bands of H2O2 in the far IR region can be calculated using a weak coupling of the vibrational, torsional, and rotational motions
Summary
Hydrogen peroxide is the simplest non-rigid molecule and has served for a long time [1,2,3,4,5] and continues to serve [6,7,8,9] as the subject of spectral research and quantum-chemical calculations of the geometry and electronic structure [10,11,12,13,14,15]. The intensity distribution in the torsional-rotational IR absorption of hydrogen peroxide is calculated based on computation of matrix elements of the dipole moment components and use of the 3j-symbols technique. The parity coupling factor of rotational quantum number k and torsional τ [8], according to which even values of k correspond to τ = 1 and 4; uneven, τ = 2 and 3, must be considered All these limitations result in the absorption spectrum exhibiting two band progressions in k with a constant frequency difference for identical k values that is equal to twice the distance between torsional energy levels (Fig. 1)
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