Afm. Righi et Ca. Kuhnen, MOLECULAR-ORBITALS CALCULATION ON LIH WITH ALGEBRAIC TREATMENT OF THEINTEGRALS, International journal of modern physics C, 8(5), 1997, pp. 1159-1168
In this work we employ an algebraic computational method to solve the
integrals which arise in the study of diatomic molecules. Using the Sl
ater-type orbitals (STO), we obtain analytical solutions for the one-c
enter and two-center hybrid and Coulomb integrals. The exchange integr
als are considered, as much as possible, in a similar manner. These re
sults are used to calculate the electronic properties of the ground st
ate 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 nu
clear separation increases.