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

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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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          Journal
          03 August 2017
          Article
          10.1039/C7CP02061A
          1708.01319

          http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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          Phys. Chem. Chem. Phys., 19, 15335-15345 (2017)
          physics.chem-ph

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