Generalized complete orthonormal sets of Exponential-Type functions
Yükleniyor...
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier B.V.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
New generalized complete orthonormal sets of ψα-exponential type functions are described and applied to LCAO calculations for the total energies of atomic systems within the framework of the minimal basis sets approximation in combined Hartree-Fock-Roothaan method. A new variational parameter μ is proposed in the complete orthonormal sets of ψα-exponential type functions where α∗ parameter changes in the range -∞<α∗<3. The combined Hartree-Fock-Roothaan calculations have been performed to determine the performance of new basis sets. The comparison has been made by the use of different generalized exponential type basis sets used in the literature. The optimal values of parameters are determined by minimizing the total energies. According to obtained total energy results, the ψα basis sets are more effective than standard definition of ψα basis sets and there is no restriction on α∗ values studied systems in this work.
Açıklama
Anahtar Kelimeler
Complete orthonormal sets, Exponential type function, LCAO calculation
Kaynak
Chemical Physics
WoS Q Değeri
Q3
Scopus Q Değeri
Cilt
570
Sayı
Künye
Demirdak, G., Şahin, E., & Ertürk, M. (2023). Generalized complete orthonormal sets of Exponential-Type functions. Chemical Physics, 570, 111893. https://doi.org/10.1016/j.chemphys.2023.111893
