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Rovibrational quantum dynamical computations for deuterated isotopologues of the methane–water dimer†
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Physical Chemistry Chemical Physics Pub Date : 05/18/2017 00:00:00 , DOI:10.1039/C7CP02061A
Abstract

Rovibrational states of four dimers formed by the light and the heavy isotopologues of the methane and 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.

Graphical abstract: Rovibrational quantum dynamical computations for deuterated isotopologues of the methane–water dimer
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