A discrete variational method, based on the Slater statistical exchange approximation, widely used in atomic and solid state theory, is developed and applied to the calculation of the electronic structure of titanium tetrachloride (TiCl4). The full molecular potential is used without recourse to “muffin tin” spherical approximations. Transition energies obtained from one electron energy eigenvalues are compared with optical data.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry