Calculations of Reduced Partition Function Ratios of Hydrated Monoborate Anion by the ab initio Molecular Orbital Theory
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概要
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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%.
- 一般社団法人 日本原子力学会の論文
- 2001-06-25
著者
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Oi Takao
Department Of Chemistry Faculty Of Science And Technology Sophia University
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Yanase Satoshi
Residential Systems And Materials Laboratory Asahi Chemical Co. Ltd.
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