Compton profiles of the isoelectronic BeO and BN molecules: an ab initio study

Abstract

Average and directional Compton profiles have been calculated for two linear twelve-electron systems, beryllium oxide and boron nitride. Calculations have been done both at the self-consistent field and configuration interaction levels in order to quantify the electron correlation effect which depends largely on the nature of the chemical bond. Various interatomic distances and basis sets have been considered to compare later the results obtained on these molecular systems to other calculated ones in the corresponding periodic structures.