Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center integrals over Slater-type orbitals

Ruiz MB (2023)

Publication Type: Book chapter / Article in edited volumes

Publication year: 2023

Journal

Advances in Quantum Chemistry Elsevier Science B.V. Amsterdam

Publisher: Academic Press Inc.

Series: Advances in Quantum Chemistry

DOI: 10.1016/bs.aiq.2023.03.008

Abstract

Two-electron two-center Hybrid and Coulomb repulsion integrals are evaluated with high precision by integrating over the coordinates of one electron and directly over the interelectronic coordinate rij. The use of the Neumann expansion is avoided and therefore, the calculations simplify computations. The resulting expressions depend only on well-known and stable auxiliary integrals and lead to high precision values. Results have been compared with those of other authors. Lists of integrals with different exponents and powers of the interelectronic coordinate are given.

Authors with CRIS profile

Maria Belen Ruiz Ruiz Lehrstuhl für Theoretische Chemie

How to cite

APA:

Ruiz, M.B. (2023). Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center integrals over Slater-type orbitals. In Academic Press Inc..

MLA:

Ruiz, María Belén. "Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center integrals over Slater-type orbitals." Academic Press Inc., 2023.

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