Toward a regional quantum description of the positronic systems: Primary considerations

Abstract

AbstractThis article presents the foundations of a regional quantum description of the positronic systems; molecules containing positron(s), the antielectron. It is demonstrated that by introducing a novel scalar function, called μ‐field, it is possible to construct a positronic local zero‐flux equation. This equation is the basis of the topological analysis of the quantum structure as well as delineating the boundaries of the positronic subsystems, which are 3D regions with well‐defined regional kinetic energies. Furthermore, the positronic subsystem hypervirial theorem is proposed, which yields the regional quantum theorems for the positronic subsystems. The regional virial, force, and continuity theorems are all derivable from the positronic subsystem hypervirial theorem. The primary computational considerations on LiH,e+ illustrate that the positronic zero‐flux equation results to reasonable subsystems; that is, to 3D regions similar to those derived previously in purely electronic systems. The general approach proposed in this study is extendable to other exotic species and pave the way toward a unified regional description of these systems. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011