On equilibrium structures of the water molecule

Attila G. Császár, Gábor Czakó, Tibor Furtenbacher, Jonathan Tennyson, Viktor Szalay, Sergei V. Shirin, Nikolai F. Zobov, Oleg L. Polyansky

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A high quality semiglobal adiabatic potential energy surface (PES) of the electronic ground state of water was analyzed. The expectation values of the ground vibrational state rotational constants of water isotopologs calculated using CVRQD PESs and atomic masses were found to be marginally deviating from the experimentally measured values. Small residual deviations were observed in effective rotational constants, which were due to centrifugal distortion, electronic and non-Born-Oppenheimer effects. The spectroscopic equilibrium structural parameters of H 2 16O, obtained from the experimental values of rotational constants were corrected empirically to obtain equilibrium rotational constants.

Original languageEnglish
Article number214305
JournalJournal of Chemical Physics
Issue number21
Publication statusPublished - Jun 1 2005


ASJC Scopus subject areas

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

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