The study of the action of self-friction field on the atom and molecular structures by using combined Hartree-Fock-Roothaan theory for closed and open shells of any symmetry
Yazarlar (2)
Bahtiyar Mehmetoğlu
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Prof. Dr. Ebru ÇOPUROĞLU Tokat Gaziosmanpaşa Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q4) | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2016 |
| Cilt / Sayı / Sayfa | 1114 / 0 / 144–155 | DOI | 10.1016/j.molstruc.2016.02.044 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286016301375 | ||
| Özet |
| In this work, we study the effects of self-friction field on the states of a single configuration of closed and open shells by using the Combined Hartree-Fock-Roothaan equations for atomic-molecular and nuclear systems. Here, we present a program that implements the evaluation of the various properties of atoms and molecular systems with respect to the various values of self-friction quantum numbers. An especially fast and accurate algorithm for the calculation of the self-friction multicenter molecular integrals is obtained by using one-range addition theorems. To demonstrate the action of self-friction field on the atomic and molecular systems we have performed the calculations of H2O, CH3, CH2 and NH3 molecules. For the derivations of the orbital, kinetic and total energies and linear combination coefficients, the results are given for various values of self-friction quantum numbers. For various values of … |
| Anahtar Kelimeler |
| Combined Hartree-Fock-Roothaan theory | Slater type orbitals | Electronic | Configurations | Closed and open shells |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 1 |