1 research outputs found
Strongly separated pairs of core electrons in computed ground states of small molecules
We have performed full configuration interaction computations of the ground
states of the molecules Be, BeH_2, 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.Comment: To appear in Computational and Theoretical Chemistr