Self-Consistent-Field Wavefunctions for the N3— and NO2+ Molecules

Abstract

The self‐consistent field (SCF) wavefunctions for the N₃^— and NO₂⁺ molecules are reported. The basis set of Slater‐type orbitals (STO's) includes 3dπ and 3dσ STO's, to account for polarization in the bonds. A gain over a previous computation of about 5 eV was obtained in the total energy despite the limited number of functions in the basis set.