Theoretical studies of borylphosphine, its conjugate base, and the lithium salt of its conjugate base. The use of orbital kinetic energies to determine the origin of the driving force for changes in molecular geometry

Abstract

We have studied the ground states of BH 2 PH 2 , BH 2 PH − , and BH 2 PHLi by the methods of ab initio molecular electronic structure theory using a basis set of high quality. For each moleculem we have predicted its molecular geometry, energy, dipole moment, net atomic charges, bond orders, normal vibrational modes, and harmonic vibrational frequencies. Our results for these molecules are compared with experimental data for their derivatives with alkyl and aryl substituents and for the BH 2 NH 2 molecule