The electronic structure of chlorine trifluoride: An approximate MO-LCAO-SCF calculation

Calculations have been performed on ClF3 using an approximation scheme previously developed by the author. Only valence shell s and p orbitals are used in the basis. It is found that the T-shaped nuclear configuration can be satisfactory explained without the use of chlorine 3d orbitals. The calculated charge distribution is found to be similar to that postulated by the Gillespie and Nyholm model but with excess electronic charge on the fluorine atoms.