Atomic charge densities generated using an iterative stockholder procedure.
A simple computational technique is introduced for generating atomic electron densities using an iterated stockholder procedure. It is proven that the procedure is always convergent and leads to unique atomic densities. The resulting atomic densities are shown to have chemically intuitive and reasonable charges, and the method is used to analyze the hydrogen bonding in the minimum energy configuration of the water dimer and charge transfer in the borazane molecule.
Lillestolen
Timothy C
TC
School of Chemistry, The University of Nottingham, Nottingham NG7 2RD, United Kingdom.
Wheatley
Richard J
RJ