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National Chung Hsing University Institutional Repository - NCHUIR > 農業暨自然資源學院 > 土壤環境科學系 > 依資料類型分類 > 期刊論文 >  Analytical potential energy function and vibrational spectra of OPSCN: density functional theory calculations

Please use this identifier to cite or link to this item: http://nchuir.lib.nchu.edu.tw/handle/309270000/128435

標題: Analytical potential energy function and vibrational spectra of OPSCN: density functional theory calculations
作者: Jalbout, A.F.;Chang, C.M.;Solimannejad, M.
張家銘
關鍵字: OP-SCN;B3LYP;dissociation energy;analytical potential function;phase infrared-spectra;scn molecule;spectroscopy;generation
日期: 2004
Issue Date: 2012-12-07 14:48:42 (UTC+8)
關連: 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.
Relation: Journal of Molecular Structure-Theochem
Appears in Collections:[依資料類型分類] 期刊論文
[依教師分類] 張家銘

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