(2001) Calculations of reduced partition function ratios of hydrated monoborate anion by the ab ini- tio molecular orbital theory. J. Nucl. Sci. Technol. 38, 429- 432.Yamahira M. and Oi T. (2004) Calculations of reduced partition function ratios of hydrated boric acid molecule by the ab...
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 boric acid molecule (B(OH) 3) was evaluated in order to better understand boron isotope fractionation observed in aqueous systems. The ...
Density functional theory (DFT) methods with various exchange-correlation functionals such as SVWN, BVWN, BVWN5, BLYP, B1LYP, B3LYP, B3PW91, and BH and H are employed in a theoretical study of molecular boric-acid in gas-phase. In the calculations, the split valence 6-311++G** and 6...