The symmetry properties of linear combination coefficients for molecular orbitals of diatomic molecules
Communications in Theoretical Physics, cilt.39, sa.6, ss.697-700, 2003 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 39 Sayı: 6
- Basım Tarihi: 2003
- Doi Numarası: 10.1088/0253-6102/39/6/697
- Dergi Adı: Communications in Theoretical Physics
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.697-700
- Anahtar Kelimeler: Linear combination coefficients, Molecular orbitals, Slater type orbitals
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
In this paper, the symmetry properties of linear combination coefficients for molecular orbitals of diatomic molecules, using Slater type orbitals, are presented with the help of the symmetry operations in group theory. In order to test the presented symmetry properties, the linear combination coefficients of molecular orbitals for the ground electronic state of pilot molecules F2z and CO are calculated using constructed computer programs for Hartree-Fock-Roothaan equation. It is seen that the obtained computing results satisfy the presented symmetry properties.