Modeling of the rotation-vibration energy levels of the D218O, HD18O, D217O and HD17O molecules by the method of effective Hamiltonian
I.A. Vasilenko, O.V. Naumenko, K.V. Kalinin, A.D. Bykov
V.E. Zuev Institute of Atmospheric Optics of Siberian Branch of the Russian Academy of Science, 1, Academician Zuev square, Tomsk, 634021, Russia
Keywords: дейтерозамещенные изотопологи водяного пара, колебательно-вращательные спектры, моделирование уровней энергии, эффективный вращательный гамильтониан, deuterium substituted isotopologues of water vapor, vibration-rotation spectra, modeling of the energy levels, the effective rotational Hamiltonian
Abstract
Modeling of the rotation-vibration energy levels of the first and second triads as well as the first and second hexads of the D218O, HD18O, D217O, and HD17O molecules is performed based of the Watson-type Hamiltonian and the rotation operator written through the Padé-Borel approximants. Rotational, centrifugal distortion and resonance constants as well as mixing coefficients of the resulting wave functions are determined. The scheme of resonance interactions is established. The predictive ability of the effective Hamiltonian parameters obtained is examined in the far extrapolation on rotational quantum numbers.
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