Abstract

Abstract By the use of L(pl*)-generalized Laguerre polynomials (L(pl*)-GLPs) introduced by the author, the combined formulas for the one- and two-center one-range addition theorems of complete orthonormal sets of φ (pl*)-generalized exponential-type orbitals (φ (pl*)-GETOs) and χ-noninteger n Slater type orbitals (χ-NISTOs) in terms of χ-integer STOs (χ-ISTOs) are suggested, where pl* = 2l + 2 − α* and α* are the integer (α* = α, −∞ < α ≤ 2) or noninteger (α* ≠ α, −∞ < α* < 3) self-frictional quantum numbers. The series expansion coefficients of these theorems are expressed through the overlap integrals over χ-NISTOs. As an application, the Combined Hartree–Fock–Roothaan (CHFR) total energy values for the ground states of some atoms obtained in the minimal basis set approximation are presented.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.