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|標題:||The H2CO potential energy surface: advanced ab initio and density functional theory study||作者:||Jalbout, A.F.
|關鍵字:||CBS-QB3;G3B3;B3LYP;H2CO;formaldehyde;potential energy surface;transition-state;rate constants;formaldehyde;dissociation;temperature;channels||Project:||Journal of Molecular Structure-Theochem||期刊/報告no：:||Journal of Molecular Structure-Theochem, Volume 634, Page(s) 127-135.||摘要:||
The ground state potential energy surface of formaldehyde (H2CO) was investigated with a variety of Gaussian based ab initio methods (G2, CBS-Q, CBS-QB3, G3, G3B3) as well as the B3LYP density functional theory with small (6-31G(d), as implemented in the G3B3 method) to the very large 6-311++G(3df, 3pd) basis set. In this work, we have considered the decomposition of H2CO into H-2 + CO (with an average theoretical to experimental error of around 1.5%), as well as the isomerization barriers, activation barriers and heats of reaction. (C) 2003 Elsevier B.V. All rights reserved.
|Appears in Collections:||土壤環境科學系|
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