Molecular Orbitals Calculation on LiH with Algebraic Treatment of the Integrals

A. F. M. Righi () and C. A. Kuhnen ()
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A. F. M. Righi: Departamento de Química, Universidade Federal de Santa Catarina Florianópolis, S. C., Brasil
C. A. Kuhnen: Departamento de Física, Universidade Federal de Santa Catarina Florianópolis, S. C., Brasil

International Journal of Modern Physics C (IJMPC), 1997, vol. 08, issue 05, 1159-1168

Abstract: In this work we employ an algebraic computational method to solve the integrals which arise in the study of diatomic molecules. Using the Slater-type orbitals (STO), we obtain analytical solutions for the one-center and two-center hybrid and Coulomb integrals. The exchange integrals are considered, as much as possible, in a similar manner. These results are used to calculate the electronic properties of the ground state of the LiH molecule, by means of a variational calculation using a basis of molecular orbitals. The behavior of the Slater exponents of the atomic orbitals are studied as functions of internuclear distance. We show that the STO undergo a lengthening of their shape when the nuclear separation increases.

Keywords: Molecular Orbital; Electronic Energy; Minimal Basis (search for similar items in EconPapers)
Date: 1997
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DOI: 10.1142/S0129183197001028

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