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arXiv · 1708.01319

Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer

János Sarka·Attila G. Császár·Edit Mátyus
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Abstract

Rovibrational states of the four dimers formed by the light and the heavy isotopologues of the methane and the water molecules are computed using a potential energy surface taken from the literature. The general rovibrational energy-level pattern characteristic to all systems studied is analyzed employing two models of a dimer: the rigidly rotating complex and the coupled system of two rigidly rotating monomers. The rigid-rotor model highlights the presence of rovibrational sequences corresponding to formally negative rotational excitation energies, which is explained in terms of the coupled-rotors picture.

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János Sarka, Attila G. Császár, Edit Mátyus. 2017-08-03. Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer. https://doi.org/10.1039/c7cp02061a

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