Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973, USA;Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
Abstract:
The relatively large differences in De and Re obtained at the STO-3G level for hydrogen bonded dimers of water, methanol and dimethyl ether, and which correlate monotonically with atomic charges, are strongly attenuated with extended basis sets, and relationships among De,Re, and electron populations are reversed. Ratios of DeRe products for pairs of proton donors (acceptors) with a common acceptor (donor), however, are constant for a given basis set.
