Thesis - Open Access
Master of Science (MS)
Valence-bond theory (or the Reitler-London-Slater-Pauling theory) has been extensively applied to planar molecules and to nonresonating nonplanar structures. Recently, Mullaney made use of symmetry in polyhedral structures to determine how the spin-state functions may combine. This spin-state approach was applied to square, hexagon, tetrahedron, octahedron, and cubic configurations. The calculations indicated no bonding in the cube, octahedron, and tetrahedron; yet such configurations exist in nature. In arriving at the ground state energies for the various geometries, Mullaney assumed that a valance electron is associated with each atom. Multiple-exchange and transfer integrals were neglected. This thesis will investigate the methods and effects of including additional orbitals, electron transfer, and multiple exchange in the tetrahedron. The electron-transfer process is shown to be responsible for the bonding in this structure. The results are applied in the B4Cl4 molecule.
Library of Congress Subject Headings
South Dakota State University
Schwartz, Edward G., "Combining Spin-tate Functions to Describe Eight-electron Tetrahedral and Cubic Arrangements and the Use of Ionic Functions in the Four-electron Tetrahedral Cage" (1968). Electronic Theses and Dissertations. 3492.