Revisit to Vapor Pressure Isotope Effects of Water Studied by Molecular Orbital Calculations

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概要

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• H/D and 16O/18O vapor pressure isotope effects (vpies) of water between liquid water and water vapor were reinvestigated by estimating the reduced partition function ratios, rpfrs, of water clusters, (H2O)n, with n up to 100 at the HF/6-31G(d) level of molecular orbital theory. Large water clusters with n=80–100 resulted in a reasonable estimate of the 16O/18O vpie, which was in contrast to the one for which only small water clusters had been considered. Contrary to this, no appreciable improvement in the H/D vpie reproduction by using large water clusters was observed.

• 2010-04-01

著者

• OI Takao

  Faculty of Science and Technology, Sophia University

• OTSUBO Akiko

  Faculty of Science and Technology, Sophia University

• Oi Takao

  Faculty Of Science And Technology Sophia University

• Otsubo Akiko

  Faculty Of Science And Technology Sophia University

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