The evaluation of bond dissociation energies for simple selenium-containing molecules using ab initio and density functional methods

The Se-H and C-Se bond dissociation energies for hydrogen selenide, alkylselenols and dialkylselenides, along with the Se-Se bond dissociation energy for dimethyl diselenide, compounds which have been used in the metal-organic chemical vapour deposition (MOCVD) growth of wide band gap II-VI (12-16) ZnSe-based compound semiconductors, have been computed using the ab initio (ROHF and MP2) and density functional theory (DFT) methods (BHandH, BHandHLYP, B3LYP, B3P86, B3PW91, BLYP and BP86) with the 6-311+G(2d,p) basis set. The computed energies are compared to experimental results, and the suitability of the DFT methods, for the computational study of these systems, is discussed. (C) 1998 Elsevier Science B.V. All rights reserved.