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, al kylselenols and dialkylselenides, along with the Se-Se bond dissociati on energy for dimethyl diselenide, compounds which have been used in t he metal-organic chemical vapour deposition (MOCVD) growth of wide ban d gap II-VI (12-16) ZnSe-based compound semiconductors, have been comp uted 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 t he computational study of these systems, is discussed. (C) 1998 Elsevi er Science B.V. All rights reserved.