Quasi-classical Determination of Electronic Energies and Vibration Frequencies in Boron Compounds

Substance is a quasi-classical system in sense of Maslov criterion. The interatomic potential is an algebraic function of distance in the first quasi-classical approximation, and molecular or crystalline electronic structure is obtained by solving the secular equation in which matrix elements are expressed by volumes of intersections of the classically accessible areas for electron states of atoms. The quasi-classical estimates of electron orbital energies and vibration frequencies for diatomic molecules B2, BC, BN, and BO are found. The band gap of 0.14 au was established as a result of the quasi-classical calculations of the density of states for h-BN layered crystal.