Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/44666
標題: The H2CO potential energy surface: advanced ab initio and density functional theory study
作者: Jalbout, A.F.
張家銘
Chang, C.M.
關鍵字: CBS-QB3
G3B3
B3LYP
H2CO
formaldehyde
potential energy surface
transition-state
rate constants
formaldehyde
dissociation
temperature
channels
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.
URI: http://hdl.handle.net/11455/44666
ISSN: 0166-1280
文章連結: http://dx.doi.org/10.1016/s0166-1280(03)00336-1
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