Evaluation of molecular electric multipole moments using Slater-type orbitals

A general formula in terms of overlap integrals has been established for the 2(nu)-pole electric moments of a molecule by the Hartree-Fock-Roothaan method involving the use of real or complex Slater-type orbitals (STOs). Using this formula we have calculated the monopole, dipole, quadrupole, and octupole moments of the ground states for a series of diatomic molecules. By the use of the derived expressions the electric multipole moment integrals, therefore, the electric properties of molecules can be evaluated most efficiently and accurately. (C) 1998 Elsevier Science B.V. All rights reserved.