Document Type
Thesis - Open Access
Award Date
1968
Degree Name
Master of Science (MS)
Department / School
Physics
Abstract
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
Molecular orbitals
Format
application/pdf
Publisher
South Dakota State University
Recommended Citation
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.
https://openprairie.sdstate.edu/etd/3492