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標題: Rate coefficient and mechanism of the gas phase OPSCN -> OPNCS isomerization: a density functional theory study
作者: Jalbout, A.F.
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
Project: Journal of Molecular Structure-Theochem
期刊/報告no:: Journal of Molecular Structure-Theochem, Volume 676, Issue 1-3, Page(s) 127-132.
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.
ISSN: 0166-1280
DOI: 10.1016/j.theochem.2003.11.049
Appears in Collections:土壤環境科學系

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