Molecular Orbital Study on the Optimized Geometries and Spectroscopic Parameters of Borate Polyhedra

摘要

In this paper several methods including MNDO, multiple scattering Xα and ab initio self-consistent-field MO theories have been used to calculate the minimum energy geometries, force constants, vibrational frequencies ,and 11B quadruple coupling constants of B-O polyhedra such as [BO3],[BO4],[OB2] and [OB3].The results are in good agreement with the experimental and calcu-lated values so far published by other authors.