A Partitioning Scheme for Molecular Electronic Charge Distributions

Abstract

<p>A method of spatially partitioning a chemical system into fragments, and describing the properties of that system directly in terms of the gross properties of its constituent fragments, is outlined and discussed. The partitioning surfaces are fully and uniquely defined by the topographical features of the three-dimensional electronic charge density -- an observable property of the system. For this reason, the method is of high generality, and may be readily applied to any chemical system, irrespective of its complexity or the form of the wavefunction which describes it. The usefulness of the method is illustrated in a study of (1) several Lewis acid-base complexed of BH₃ and BF₃, and (2) hydrogen bond formation in the reaction: FH + Fˉ → FHFˉ.</p>