Quantum mechanical evaluation of hydrogen molecule using psi alfa-ETO complate orthonormal functions

In this thesis, quantum mechanical evaluation of hydrogen molecule was investigated using New Complete Orthonormal Sets of Exponential-Type Orbitals ( s ??? ETO ), Slater-Type Orbitals ( s STO ) basis. Molecular orbitals, ground state energy and linear combination coefficients were calculated for hydrogen molecule (H2). q nn G ?? and q nn Q ? auxiliary functions and expansion formulae were used to calculate multicenter and multielectron molecular integrals. Mathematica programming language was used to solve Hartree-Fock- Roothaan equations for hydrogen molecule and matrix elements occurs in calculations, moreover obtained results were compared with literature. Keywords : ?? -ETO New Complete Orthonormal sets of EXponential-Type Orbital, Slater Type Orbital, Hartree-Fock method, Hartree-Fock-Roothaan Equations, Molecular Orbitals, Auxiliary Functions, Expansion Formulae, Molecular Integrals,