Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/44661
標題: Analytical potential energy function and vibrational spectra of OPSCN: density functional theory calculations
作者: Jalbout, A.F.
張家銘
Chang, C.M.
Solimannejad, M.
關鍵字: OP-SCN
B3LYP
dissociation energy
analytical potential function
phase infrared-spectra
scn molecule
spectroscopy
generation
期刊/報告no:: Journal of Molecular Structure-Theochem, Volume 676, Issue 1-3, Page(s) 119-125.
摘要: The molecular structure, infrared spectrum and analytical potential energy function of phosphorus (III) oxythiocyanide (OP-SCN) is investigated in theoretical point of view using DFT theory employing various standard basis sets. This study extended to predict unknown vibrational frequencies and intensities of this molecule using different basis set, as well as provide theoretical insight into its chemical behavior. (C) 2004 Elsevier B.V. All rights reserved.
URI: http://hdl.handle.net/11455/44661
ISSN: 0166-1280
文章連結: http://dx.doi.org/10.1016/j.theochem.2003.11.047
Appears in Collections:土壤環境科學系

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