AN AB-INITIO STUDY OF THE BF3-H2O COMPLEX

Ab initio Hartree-Fock and second-order Moller-Plesset calculations were performed on the molecular complex BF3-H2O. Optimized geometries and total energies were determined using various basis sets, and the calculated vibrations and interaction energies were determined using total energies for BF3 and H2O. A comparison with experimental data is presented.