Calculation of geometrically active atomic state

Abstract

We develop a computer code to calculate ab-initio variational configuration interaction of electronic structure of atoms via generalised Lagurre type orbitals. Treating the orbital effective charges as variational parameters and computing the absolute minimum of energy, yield its optimal wave function.Then utilizing the one-electron density and the probability distribution of the angular two-electron density according to the optimal wave function, we investigate the geometrically active atomic states (GAASs) of Be, B, C, N, O and Ne atoms that are in the first excited states with configurations sαpβ. These results reveal that as an intrinsic property of the wave function of atoms, the angle of the most probabl angular distribution of two-electron density is approximately equal to the bond angle of the molecule, which usually can be explained by the hybridization theory.