Molecular Orbital Estimation of Reduced Partition Function Ratios of Small Water Clusters
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概要
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Structures of water clusters, (H2O)n, up to n=10 were optimized at the HF/6-31G(d) level of theory, and H/D and 16O/18O isotopic reduced partition function ratios (RPFRs) at the optimized structures were calculated. The H/D RPFR values were distinctly different between hydrogen-bonded hydrogen atoms and non-hydrogen-bonded hydrogen atoms, but were nearly independent of the cluster size for n equal to 3 or larger when only the lowest-energy conformers are taken into consideration. The 16O/18O RPFR values were also distinct between hydrogen-bonded oxygen atoms and non-hydrogen-bonded oxygen atoms, but little difference in RPFR value was observed between oxygen atoms with one hydrogen bond and those with two hydrogen bonds. The 16O/18O RPFR values were cluster size independent above n=6. The estimation of RPFRs of liquid water thus seemed possible by considering the lowest energy conformers of small water clusters (n=6–10).
- 社団法人 日本原子力学会の論文
- 2002-04-25
著者
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OI Takao
Department of Chemistry, Faculty of Science and Technology, Sophia University
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Oi Takao
Department Of Chemistry Sophia University
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Oi Takao
Department Of Chemistry Faculty Of Science And Technology Sophia University
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