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ERIC Number: EJ1051495
Record Type: Journal
Publication Date: 2014
Pages: 14
Abstractor: As Provided
Reference Count: 9
ISBN: N/A
ISSN: EISSN-1309-7202
Restricted Closed Shell Hartree Fock Roothaan Matrix Method Applied to Helium Atom Using Mathematica
Acosta, César R.; Tapia, J. Alejandro; Cab, César
European Journal of Physics Education, v5 n2 p1-14 2014
Slater type orbitals were used to construct the overlap and the Hamiltonian core matrices; we also found the values of the bi-electron repulsion integrals. The Hartree Fock Roothaan approximation process starts with setting an initial guess value for the elements of the density matrix; with these matrices we constructed the initial Fock matrix. The Mathematica software was used to program the matrix diagonalization process from the overlap and Hamiltonian core matrices and to make the recursion loop of the density matrix. Finally we obtained a value for the ground state energy of helium.
Erciyes University. Melikgazi, Kayseri, 38039 Turkey. Tel: +90-352-207-6666; Web site: http://ejpe.erciyes.edu.tr/index.php/EJPE
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A