Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches
Yükleniyor...
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer Science and Business Media Deutschland GmbH
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Recently, usefulness of the noninteger principal quantum numbers for Bessel type orbitals was discussed by Weniger in (Adv Quant Chem 83:209–237, 2021). In this study, we analyzed the applicability and numerical accuracy of basis sets of noninteger Bessel type orbitals to electronic structure calculations. Both numerical and analytical approaches are applied to two-electron atomic systems. The results of the numerical test demonstrated the potential of the noninteger values of principal quantum number for the improving of Bessel type functions approach in use of LCAO methods. Nevertheless, the analytical approach is still not suitable and in development and needs to be investigated further.The performance of the presented basis functions is also compared to the numerical Hartree–Fock results.
Açıklama
Anahtar Kelimeler
Basis function, Bessel type orbital, LCAO methods, Noninteger principal quantum number
Kaynak
Journal of Mathematical Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
Cilt
61
Sayı
8
Künye
Coşkun, M., & Ertürk, M. (2023). Applicability of noninteger bessel type orbital basis sets: numerical and analytical approaches. Journal of Mathematical Chemistry, 61(8), 1672–1683. https://doi.org/10.1007/s10910-023-01484-6
