ABSTRACT

We have designed a systematic sequence of gaussian-type basis sets for the calculation of electric properties of the azide anion. The basis sets are subsequently used for the determination of the quadrupole and hexadecapole moment and the electric dipole polarizability. Our study brings forth the basis set dependence of these important properties both at the Hartree-Fock and post-Hartree-Fock level of theory. The basis sets would be suitable for intermolecular interaction studies involving the azide anion.