Molecular quadrupole moments

Abstract

The performance of recently developed medium-size polarized basis sets in calculations of molecular quadrupole moments is examined at the SCF and correlated levels of approximation. The results for a series of small molecules are in good agreement with the data from large basis set calculations and with the experimental values. The computational approach suggests in this paper for calculations of molecular quadrupole moments is used to obtain trustworthy data for CH₃OH, HCOOH and HCONH₂. The magnitude and origin of the electron correlation contribution to molecular quadrupole moments and their implications for interaction potentials are discussed.