Estimation of Boron Isotope Separation Factors by ab initio Molecular Orbital Calculations

Abstract

Boron isotope separation factors, which are calculated from boron isotope reduced partition function ratios, were estimated by ab initio molecular orbital calculations. The geometries of B (OH) ₃, B (OH) ₄^-, andtriethanolamine borate (TEA-B) were optimized and then the normal frequencies were calculated for each boronisotopes using eight kinds of the methods and ten kinds of the basis sets. The boron isotope separation factor wasabout 1.03 for both B (OH) ₃ - B (OH) ₄^- system and B (OH) ₃ -TEA-B system.