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Issue 23, 2017
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Rovibrational quantum dynamical computations for deuterated isotopologues of the methane–water dimer

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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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Publication details

The article was received on 31 Mar 2017, accepted on 18 May 2017 and first published on 18 May 2017


Article type: Paper
DOI: 10.1039/C7CP02061A
Citation: Phys. Chem. Chem. Phys., 2017,19, 15335-15345
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    Rovibrational quantum dynamical computations for deuterated isotopologues of the methane–water dimer

    J. Sarka, A. G. Császár and E. Mátyus, Phys. Chem. Chem. Phys., 2017, 19, 15335
    DOI: 10.1039/C7CP02061A

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