Date of Award
Doctor of Philosophy (PhD)
Ab initio self consistent spin polarized calculations have been performed for the electronic structure of diatomic molecules LiH, CO, NO, B(,2), O(,2), and F(,2), and for the transition metal atoms Fe, Co, and Ni. The local spin density functional theory was used. The single particle Kohn Sham equations are solved with the use of a Gaussian orbital approach. All the one and two electron integrals are calculated exactly. The matrix elements of the exchange correlation potential are computed numerically, using a two dimensional doubling grid for the molecules, and a one dimensional grid for the atoms. The total energy and the other spectroscopic constants (binding energy, equilibrium separation, dipole moment, the ground state vibrational frequency, ionization potential, and the ground state electronic configuration) are reported and compared with experimental results and other existing calculations. There is very good agreement between our results and the experimental values.
Dhar, Sitangshu, "Electronic Structure of Diatomic Molecules in the Local Density Approximation." (1985). LSU Historical Dissertations and Theses. 4090.