Electronic structure of the cyanide anion

Abstract

LCAO–MO–SCF calculations, by using a basis set of Clementi double-zeta atomic orbitals, have been performed for cyanide anion at five different internuclear separations. The total energy and one-electron energies are given for each internuclear separation. The variation in charge distribution with changing internuclear separation is discussed by means of population analyses as well as with contour diagrams of appropriate one-electron density functions.