Ab initio calculations of the bonding in phosphorus trichloride, phosphorus oxide trichloride, and phosphorus sulphide trifluoride
Abstract
Ab initio SCF–MO calculations of PF3S, PCl3, and PCl3O are described. The importance of 3d orbitals on the second row atoms is investigated, and the nature of the bonding compared with that calculated for other coordinated phosphines.