Parameters for Calculation of Properties of Acid-Base Intermetallics

摘要

The calculation of bonding energies of acid-base intermetallics that involve transfer of non-bonding electron pairs to vacant orbitals involves two types of bonding. Covalent bonding results from electrons in overlapping orbitals of adjacent atoms and coulombic bonding results from the positive and negative charges resulting from the transfer of electrons due to the acid-base interactions. Variation of covalent bonding of transition metals across the Periodic Table hat been well-characterized (1). For coulombic bonding, Jones and Templeton (2) have covered the evaluation of Madelung constants and Moore (3) has tabulated values of ionization potentials, but a significant number of values for 5d transition metals are lacking. To provide all of the values, a predictive model is used and ionization potentials are provided for all of the transition metals.