Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination

Abstract

In this work, the applicability of the unsymmetrical one-range addition theorems obtained from the use of complete orthonormal sets of Ψα-exponential type orbitals (Ψα-ETOs, where α = 1, 0, − 1, − 2, ...) to the study of electronic structure of molecules is demonstrated using minimal basis sets of Slater type orbitals (STOs). As an example of application of unsymmetrical one-range addition expansion method to evaluate the multicenter electronic integrals, the calculation has been performed for the ground state of BH 3 molecule. The results of computer calculations for the orbital and total energies, and linear combination coefficients of symmetrized molecular orbitals are presented.