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- W1978513983 abstract "Abstract Based on the ab initio molecular orbital theory at the HF/6-31G(d) level, the effect of hydration on the reduced partition function ratio (RPFR) of the monoborate anion (B(OH)-4) is evaluated in order to better understand boron isotope fractionation observed in aqueous systems. Aquoborate anions up to decaaquoborate anion, B(OH)-4 (H2O)10, were considered and their geometry optimization and RPFR calculations were carried out. It was induced that hydration decreased the ln (RPFR) value of B(OH)-4 by ca. 1.2%. KEYWORDS: boronborate anionboron isotopesisotope effectshydrationmolecular orbital theoryHF/6-31G(d)reduced partition function ratio" @default.
- W1978513983 created "2016-06-24" @default.
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- W1978513983 date "2001-06-01" @default.
- W1978513983 modified "2023-10-10" @default.
- W1978513983 title "Calculations of Reduced Partition Function Ratios of Hydrated Monoborate Anion by the<i>ab initio</i>MoleculaSr Orbital Theory" @default.
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- W1978513983 doi "https://doi.org/10.1080/18811248.2001.9715049" @default.
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