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

János Sarka, A. Császár, E. Mat́yus

Research output: Contribution to journalArticle

12 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)15335-15345
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number23
DOIs
Publication statusPublished - Jan 1 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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