Computation and interpretation of molecular Omega intracules.
The Omega intracule is a three-dimensional function that describes the relative positions, momenta, and directions of motion of pairs of electrons in a system. In this paper, we describe the computation of the Omega intracule for a molecular system whose electronic wave function is expanded in a Gaussian basis set. This is followed by implementation details and numerical tests. Finally, we use the Omega intracules of a number of small systems to illustrate the power of this function to extract simple physical insights from complicated wave functions.
Crittenden
Deborah L
DL
Research School of Chemistry, Australian National University, Australian Capital Territory 0200, Australia.
Gill
Peter M W
PM