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• W2007077413 endingPage "189" @default.
• W2007077413 startingPage "181" @default.
• W2007077413 abstract "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." @default.
• W2007077413 created "2016-06-24" @default.
• W2007077413 creator A5031331869 @default.
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• W2007077413 date "1998-10-01" @default.
• W2007077413 modified "2023-09-24" @default.
• W2007077413 title "The evaluation of bond dissociation energies for simple selenium-containing molecules using ab initio and density functional methods" @default.
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• W2007077413 doi "https://doi.org/10.1016/s0166-1280(98)00199-7" @default.
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