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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
