Application of complete orthonormal sets of ??-exponential-type orbitals to accurate ground and excited states calculations of one-electron diatomic molecules using single-zeta approximation

Guseinov, Israfil IsaAydin, R.Bagci, A.2025-01-272025-01-2720080256-307X1741-3540https://doi.org/10.1088/0256-307X/25/8/030https://hdl.handle.net/20.500.12428/26676The applicability of the complete orthonormal sets of psi(alpha)- exponential- type orbitals introduced by one of the authors to the study of electronic structure of one electron diatomic molecules is demonstrated using single- zeta approximation. As an example of application, the calculations have been performed for s, p and d states of one electron homo- and hetero- nuclear diatomic molecules H-2(+) and HeH2+, respectively. The calculation results are presented. The values for these molecules obtained in eight- digit accuracy are close to the results of solution presented in literature.eninfo:eu-repo/semantics/closedAccessSlater-Type OrbitalsOverlap IntegralsWave-FunctionsComputationApplication of complete orthonormal sets of ??-exponential-type orbitals to accurate ground and excited states calculations of one-electron diatomic molecules using single-zeta approximationArticle2582841284410.1088/0256-307X/25/8/030Q3WOS:0002580183000302-s2.0-49749101180Q1