Periodicity in 6Li-to-7li isotopic reduced partition function ratios of diatomic lithium compounds

Abstract

The UB3LYP/LanL2DZ level calculations were carried out for sixty-seven Li-M diatomic molecules of lithium between LiH and LiBi to explore the periodic properties of their 6Li-to-7Li isotopic reduced partition function ratios (rpfrs) and some other quantities. The Li-M bond distance, the frequency shift upon 7Li/6Li isotope substitution and the rpfr all show plots typical of any chemical and physical property which is a periodic function of the atomic number. The rpfr is strongly correlated with the Li-M bond stretching force constant except for LiH. The present calculations show that the rpfrs of diatomic molecules of group 2, group 12 and group 18 elements are relatively small, which reflects the filled electron shell and subshell characters of those elements. The results of the calculations and the consideration on chemical properties of elements suggest that zinc is a possible substitute for mercury in lithium isotope separation processes utilizing the redox reaction of lithium. © 2005 Taylor & Francis Group, Ltd.