Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/44665
標題: Rate coefficient and mechanism of the gas phase OPSCN -> OPNCS isomerization: a density functional theory study
作者: Jalbout, A.F.
張家銘
Chang, C.M.
Galano, A.
Solimannejad, M.
關鍵字: OP-SCN
OP-NCS
B3LYP
isomerization
transition state
CSTS kinetics
infrared-spectroscopy
scn molecule
generation
spectra
期刊/報告no:: Journal of Molecular Structure-Theochem, Volume 676, Issue 1-3, Page(s) 127-132.
摘要: OPSCN is among a series of new species that have currently been of some interest by certain groups. In previous reports, the vibrational spectra of the molecule has been experimentally observed and analyzed. However, the OPNCS molecule appears also to be a possibility for its formation even at room temperatures. Thus, we propose a venue for which future experiments should be performed in the analysis of this mechanism. (C) 2004 Elsevier B.V. All rights reserved.
URI: http://hdl.handle.net/11455/44665
ISSN: 0166-1280
文章連結: http://dx.doi.org/10.1016/j.theochem.2003.11.049
Appears in Collections:土壤環境科學系

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