Calculations of Reduced Partition Function Ratios of Hydrated Monoborate Anion by the ab initio Molecular Orbital Theory
Year: 2001
Type: article
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%.
Authors: Takao OI, Satoshi YANASE
Institution: Sophia University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W1978513983