Investigation of Bonding in the BF$_{3}$-H$_{2}$O Complex

The catalytic properties of BF$_{3}$ involving its complexes with different classes of molecules is of great current interest. As a typical system of complexes involving the B-O bond we have studied the BF$_{3}$- H$_{2}$O system using first-principle Hartree-Fock-Roothaan procedure combined with many-body perturbation theory to include Van der Waals (VDW) interaction between BF$_{3}$ and H$_{2}$O molecules. From our results, the VDW contribution to the binding energy of the BF$_{3}$-H$_{2}$O complex comes out as 34.5{\%} of the covalency, close to the 36.4{\%} result from our earlier investigations on BF$_{3}$-NH$_{3}$ . The absolute values for the covalency and VDW contributions are both about 35{\%} of the BF$_{3}$-NH$_{3 }$result. Physical implications of these results will be discussed.