Open shell hartree-fock theory for atoms and molecules
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Abstract (EN)
ABSTRACT In this thesis, it is found that Eigen functions of L, Lz, S and Sz operators can be expessed in terms of determinantal wave functions for ground and exited conguration of Carbon and Nitrogen atom. From this relations and obtained coupling-projection coefficient values, orbital energies and linear combination vefficients were calculated for Nitrogen atom. Sensitive of calculations is verified by calculation of virial coefficient. Key words: Coupling-Projection coefficient, Hartree-Fock (HF) and Hartree-Fock-Roothaan (HFR) Theory, Slater Atomic Orbital, Determinantal Wave Functions.
Author
Ramazan Demir
How to Cite
Ramazan Demir (Master Thesis). Open shell hartree-fock theory for atoms and molecules, 1999, Çanakkale Onsekiz Mart University.
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