Multipole moment analysis for hydrides, fluorides, and lithium compounds of first‐ and second‐row elements

A method is presented that conserves all local dipole moments in a partitioning of overlap charge between pairs of atoms. The approximate conservation of quadrupole and higher‐moment components can be used as a criterion for the suitability of atomic basis sets. Ab initio calculations are presented for hydrides, fluorides, and lithium compounds of first‐ and second‐row elements in a systematic study of compounds and basis sets. The best suitable basis set for each series is determined by the criterion of best approximate conservation of quadrupole moment components. A linear relation between charge shifts and Mulliken electronegativity differences is established for diatomic molecules. © 1993 John Wiley & Sons, Inc.