Effect of basis set on electron populations calculated by using Baders criterion for partitioning electron density between atoms

摘要

The effect of basis set on Bader's criterion for partitioning electron density between atoms is examined. The major effect is on the position of minimum electron density along the bond of interest. The 6-31G^** basis leads to the more satisfactory results. The effect of including electron correlation was examined via the use of generalized valence bond wavefunctions. The change in the electron populations was small. The partitioning of electron density is useful in examining the way in which substituents interact with hydrocarbon groups.