Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer
Chemical Physics
2017-08-07 v1
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.
Keywords
Cite
@article{arxiv.1708.01319,
title = {Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer},
author = {János Sarka and Attila G. Császár and Edit Mátyus},
journal= {arXiv preprint arXiv:1708.01319},
year = {2017}
}