High-precision analytical evaluation of one-electron two-center overlap integrals over Slater orbitals

Ruiz MB (2025)

Publication Type: Book chapter / Article in edited volumes

Publication year: 2025

Journal

Advances in Quantum Chemistry Elsevier Science B.V. Amsterdam

Publisher: Academic Press Inc.

Series: Advances in Quantum Chemistry

DOI: 10.1016/bs.aiq.2025.03.012

Abstract

One-electron two-center overlap integrals over Slater orbitals are evaluated with high accuracy using coaxial parallel coordinate systems. This simplifies the product of spherical harmonics located at two different centers and the angular integration. Only the radial integration is performed using the elliptic coordinate method. The values obtained are compared with those of other authors and methods in the literature. The one-electron two-center overlap integrals are the basis for the two-center two-electron integrals by the Configurations Interaction (CI) and Hylleraas-Configuration Interaction (Hy-CI) methods using Slater orbitals.

Authors with CRIS profile

Maria Belen Ruiz Ruiz Lehrstuhl für Theoretische Chemie

How to cite

APA:

Ruiz, M.B. (2025). High-precision analytical evaluation of one-electron two-center overlap integrals over Slater orbitals. In Academic Press Inc..

MLA:

Ruiz, María Belén. "High-precision analytical evaluation of one-electron two-center overlap integrals over Slater orbitals." Academic Press Inc., 2025.

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