Relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first-row hydrides
Ab initio calculations were performed on selected first-row hydrides with a large Gaussian basis set. Energy localized molecular orbitals (LMOs) were computed and analyzed in terms of their sizes and shapes. The total molecular electronic energy was partitioned into components which may be associated with a LMO, and the relation between the sizes and energies of such orbitals was examined. It was found that a simple energy-size relation exists for core LMOs but only approximately holds for bond LMOs.