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頁籤選單縮合
題名 | The Internal Rotation Barriers of Unbranched Hydrocarbon Molecules=無分枝碳氫化合物之分子內轉動能障 |
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作者姓名(中文) | 陳成; 楊遠威; 鄧何生; 盧力華; | 書刊名 | 中正嶺學報 |
卷期 | 22:1 1993.07[民82.07] |
頁次 | 頁153-159 |
分類號 | 346.01 |
關鍵詞 | 分子; 無分枝; 碳氫化合物; 內轉動能障; S-P分開型INDO-MO; 心-心參數; Internal rotation barrier; Hydrocarbon; S-P model INDO-MO; Core-core parameters; |
語文 | 英文(English) |
中文摘要 | 本文以s-P分開型INDO分子軌域理論應用於無分枝碳氫化合物分子之 內轉動能障計算。調整Klopman及Dewar所採用公式中之心-心參數,來計算分 子內轉動能降。利用小分子所調整出之參數,可成功地應用於較大碳氫化合物能 障計算。 |
英文摘要 | The s-p separation model INDO-MO theory were applied to calculation of the energy barrier of internal rotation for molecules of unbranched hydrocarbons. The formula due to Klopman and Dewar were applied to calculate the barrier to internal rotation of molecules by adjustment of core-core parameters. Using the adjusted parameters we calculated satisfactorilythe energy barriers of large hydrocarbon molecules. |
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