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

✍ Scribed by Levan Chkhartishvili; David Lezhava; Otar Tsagareishvili

• Book ID: 102607696
• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 125 KB
• Volume: 154
• Category: Article
• ISSN: 0022-4596
• DOI: 10.1006/jssc.2000.8826

✦ Synopsis

Substance is a quasi-classical system in sense of Maslov criterion. The interatomic potential is an algebraic function of distance in the 5rst 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 B 2 , 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.