title: Strongly separated pairs of core electrons in computed ground states of small molecules.
abstract: We have performed full configuration interaction computations of the ground states of the molecules Be, BeH2, Li, LiH, B, and BH and verified that the core electrons constitute "separated electron pairs." These separated pairs of core electrons have nontrivial structure; the core pair does not simply occupy a single spatial orbital. Our method of establishing the presence of separated electron pairs is direct and conclusive. We do not fit a separated pair model; we work with the wavefunctions of interest directly. To establish that a given group of spin-orbitals contains a quasi-separated pair, we verify by direct computation that the quantum state of the electrons that occupy those spin-orbitals is nearly a pure 2-electron state.
authors: Wolfgang Pauli Institute, Nordbergstrasse 15, 1090 Vienna, Austria.
authors: Alex D
authors: AD
authors: Gottlieb
authors: Rada M
authors: RM
authors: Weishäupl
keywords: APSG; Natural molecular shell; Orbital domains; Separated electron pairs