Application of the Hermitian Basis of B-Splines for Solution of Diatomic Molecular Problems by the Hartree-Fock-Dirac Method

摘要

This paper pursues the consideration of using the Hermitian basis of B-splines in calculations of atomic and molecular systems in the Hartree-Fock-Dirac approximation. Based on the localization of the basis functions, the matrix elements of the exchange interaction are evaluated by direct numerical integration of five-dimensional integrals by quadratures. Results of calculations of light diatomic molecules in an elliptical coordinate system are considered.