On the effectiveness of exponential type orbitals with hyperbolic cosine functions in atomic calculations
Journal of Mathematical Chemistry, cilt.55, sa.9, ss.1849-1856, 2017 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 55 Sayı: 9
- Basım Tarihi: 2017
- Doi Numarası: 10.1007/s10910-017-0764-6
- Dergi Adı: Journal of Mathematical Chemistry
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.1849-1856
- Anahtar Kelimeler: Exponential type orbital, Hyperbolic cosine function, Roothaan-Hartree-Fock calculation
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
Unconventional basis functions, constructed from exponential type orbitals (ETOs) with hyperbolic cosine functions, are applied to Roothaan-Hartree-Fock calculations of atoms within the minimal basis sets framework. The most popular ETOs, Slater type orbitals, B functions and functions with α∗= 2 , and two types of hyperbolic cosine functions, cosh (βr) and cosh (βr+ γ) , are used in this work. The performance of the present basis functions is investigated and compared to the conventional double-zeta Slater-type basis set and numerical Hartree-Fock results. The improvement in the atomic energies clearly demonstrates how the accuracy increases when we move from ETO to ETO with hyperbolic cosine basis functions. The resulting improved minimal basis sets can also be useful in molecular calculations.