Theory of molecular interactions. III. A comparison of studies of H2O polymers using different molecularhyphen;orbital basis sets

摘要

This paper presents a survey of recentab initioSCF calculations on water polymers and examines the relationship between calculated results and the choice of basis set used in the LCAO expansion. It is found that current studies give similar descriptions of the general features of the hydrogen bond, although variations do occur due to the nature and size of the basis set used. In many cases, differences in intermolecular properties can be correlated with differences in the calculated value of the monomer dipole moment.