Reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters: Torsional vibrational manifold of the water trimer

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Abstract

The reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters was presented. The three-dimensional bound state calculation of the intermolecular torsional energy levels of (H2O)3, (D2O)3, other isotopomers and quantum (3+1)-dimensional torsional-stretching calculations were reviewed. Results showed that the equilibrium geometry and separability of harmonic vibrational modes were not applicable to the vibration-rotation-tunneling (VRT) dynamics of highly fluxional and anharmonic weakly bound molecular species.

Original languageEnglish (US)
Pages (from-to)184-193
Number of pages10
JournalComputer Physics Communications
Volume145
Issue number1
DOIs
StatePublished - May 1 2002

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ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

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