On hybridization and bonding in the alkaline earths: Be, Mg, and Ca

Abstract

We have computed the dissociation energy (De) for tetrahedral Be4, Mg4, and Ca4 from configuration interaction wave functions: Be4 (59.2 kcal/mol), Mg4 (11.8 kcal/mol), and Ca4(18.3 kcal/mol). We are able to relate these De's to the degree of s top hybridization of the alkaline atom. Using a minimum basis we have computed SCF wave functions for Be13 and Mg13. Using the central atom as a model for a bulk atom, we are able to relate the degree of hybridization in the metal to the heats of sublimation. Combining these calculations and other experimental data on alkaline earths, we can explain many of the similarities and differences between these compounds on the basis of arguments related to degree of hybridization and bond strength. © 1982 American Institute of Physics.