Thesis (Ph.D.)--Boston University. / 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]
| Identifer | oai:union.ndltd.org:bu.edu/oai:open.bu.edu:2144/28055 |
| Date | January 1961 |
| Creators | Kahalas, Sheldon Lee |
| Publisher | Boston University |
| Source Sets | Boston University |
| Language | en_US |
| Detected Language | English |
| Type | Thesis/Dissertation |
| Rights | Based on investigation of the BU Libraries' staff, this work is free of known copyright restrictions. |
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