Electron momentum distributions of the first-row diatomic hydrides, AH

Abstract

Electron momentum density contour maps of the first-row diatomic hydrides are determined from near-Hartree-Fock wavefunctions. The total and molecular orbital momentum density distributions are studied in terms of the binding in the molecules; trends are discussed and comparisons with the corresponding position space charge density maps of the same series of molecules (Bader et al., 1967) are made. Momentum density difference maps (for molecules and isolated atoms) are then presented to show the redistribution of electron momentum density upon molecular formation. There is a distinctive trend in the difference maps as atom A in AH goes from Li to F that may again be related to molecular binding.