Developments in molecular electronic structure evaluation based on the self-frictional field with Slater-type orbitals

Abstract

Molecular electronic structure evaluations are investigated here using complete orthonormal sets of Guseinov $$\psi^{\left( \alpha \right)}$$ exponential-type orbitals ( $$\psi^{\left( \alpha \right)}$$ ETOs), where $$\alpha = 1,0, - 1, - 2, \ldots$$ is the self-friction quantum number. Using two-center overlap integrals over Slater-type orbitals (STOs) with same screening constants, all the one- and two-electron multicenter integrals are reformulated with the help of the Lowdin alpha radial function. The proposed formula yields useful definitions that enable us to evaluate the multicenter integrals and related combined Hartree–Fock–Roothaan equations over STOs. In terms of the self-frictional field effect, the effectiveness of the method is demonstrated using the BH3 molecule as an example application. The results of the calculation are validated using existing methods.