The far infrared spectrum of H2O2 observed and calculated rotational levels of the torsional states : n, τ = 0, 1, 0, 3 and 1, 1Reportar como inadecuado




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Abstract : High resolution Fourier transform spectra, recorded between 30 and 460 cm-1, have been used for an extensive analysis of the n, τ = 0, 3 ← n-, τ- = 0, 1, 0,1 ← 0, 3 and 1, 1 ← 0, 3 torsion-rotation bands of H2O2. Then, using a Hamiltonian which takes explicitly into account the strong |ΔKa| = 2 interaction between the rotational levels of the n, τ = 0,1 and 1,1 torsional states, as well as the |ΔKa| = 2 interaction between the n, τ = 1, 1 and 2, 1 rotational levels, it has been possible to reproduce very satisfactorily the experimental rotational levels of the n, τ = 0, 1 and 1,1 torsional states and a precise set of torsional energies and rotational and coupling constants has been derived. In the same way, to fit the n, τ = 0, 3 experimental energy levels we have used a Hamiltonian taking into account the |ΔKa| = 2 interaction between the rotational levels of the n, τ = 0, 3 and 1, 3 torsional states, and this calculation has also provided a precise set of torsional energies, rotational and coupling constants for the n, τ = 0, 3 and 1, 3 torsional states.

Keywords : Fourier transform spectra hydrogen compounds infrared spectra of polyatomic inorganic molecules molecular libration molecular rotation calculations





Autor: F. Masset L. Lechuga-Fossat J.-M. Flaud C. Camy-Peyret J.W.C. Johns B. Carli M. Carlotti L. Fusina A. Trombetti

Fuente: https://hal.archives-ouvertes.fr/



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