The electronic structure of LiH and Li2 and the quadrupole moment of Li7
Kahalas, Sheldon Lee
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Hartree-Fock self-consistent field calculations of the Roothaan (linear combination of atomic orbitals - molecular orbital) type have been carried out on an electronic computer for LiH and Li2 using an extended basis set of Slater type atomic orbitals. Configuration interaction calculations result in a total molecular energy of 99.34% of the experimental value, and a dissociation energy of 89.33% of the experimental value in LiH. Similar calculations in Li2 result in 99.40% and 89.9%, respectively, for these two numbers. The energy of atomic Li, which enters the dissociation energy calculation, is calculated to comparable accuracy (99.42%). [TRUNCATED]
Thesis (Ph.D.)--Boston University.