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Molecular Orbitals Calculation on LiH with Algebraic Treatment of the Integrals

Author

Listed:
  • 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)

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.

Suggested Citation

  • A. F. M. Righi & C. A. Kuhnen, 1997. "Molecular Orbitals Calculation on LiH with Algebraic Treatment of the Integrals," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 8(05), pages 1159-1168.
    • Handle: RePEc:wsi:ijmpcx:v:08:y:1997:i:05:n:s0129183197001028
    DOI: 10.1142/S0129183197001028
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