| CH3S, CH3SH, CH3SO, CH3SO2的标准摩尔生成焓的研究 |
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| 引用本文： | 徐文国,张利.CH3S, CH3SH, CH3SO, CH3SO2的标准摩尔生成焓的研究[J].北京理工大学学报,2004,24(9):825-828. |
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| 作者姓名： | 徐文国 张利 |
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| 作者单位： | 北京理工大学,理学院,北京,100081 |
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| 摘 要： | 利用7种密度泛函(DFT)方法(B3LYP,BLYP,BHLYP,BP86,B3P86,BPW91,B3PW91),以DZP 为基函数对CH3S, CH3SH, CH3SO, CH3SO2的标准摩尔生成焓进行了理论计算.采用等键方程在BPW91水平下预测的结果为-23.56 kJ/mol(CH3S),115.85 kJ/mol (CH3SH), -106.16 kJ/mol(CH3SO)和-255.56 kJ/mol(CH3SO2),接近已有的实验结果.这表明,采用密度泛函方法只需要很少的计算量和中等大小的基组就能得到很好的结果,对于某些特殊例子(如CH3SO2),其预测结果甚至好于高水平的CCSD(T)/CBS方法.
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| 关 键 词： | 自由基化合物 等键反应 密度泛函 标准摩尔生成焓 标准摩尔 生成焓 研究 Formation Molar CCSD 预测结果 基组 大小 计算量 泛函方法 密度泛函 实验 水平 方程 理论计算 基函数 利用 |
| 文章编号： | 1001-0645(2004)09-0825-04 |
| 收稿时间： | 2003/10/16 0:00:00 |
| 修稿时间： | 2003年10月16日 |
Standard Molar Enthalpies of Formation of CH3S, CH3SH, CH3SO, CH3SO2 |
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| XU Wen-guo and ZHANG Li.Standard Molar Enthalpies of Formation of CH3S, CH3SH, CH3SO, CH3SO2[J].Journal of Beijing Institute of Technology(Natural Science Edition),2004,24(9):825-828. |
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| Authors: | XU Wen-guo and ZHANG Li |
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| Institution: | School of Science, Beijing Institute of Technology, Beijing100081, China;School of Science, Beijing Institute of Technology, Beijing100081, China |
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| Abstract: | Standard molar enthalpies of formation of the radical compounds (CH_3S, CH_3SH, CH_3SO, CH_3SO_2) have been studied by seven density functional theory methods with the (DZP ) basis set. By carefully choosing the isodesmic reactions, the BPW91 predicted values are (-23.56 kJ/mol) (CH_3S), 115.85 kJ/mol(CH_3SH), -106.16 kJ/mol (CH_3SO) and (-255.56 kJ/mol) (CH_3SO_2), respectively, which are in good agreement with the available experimental values. This shows that DFT method can provide good results using only a comparatively less amount of calculation and a modest size of basis sets. For some special case like that of (CH_3SO_2), the predicted result is even better than values provided by the more sophisticated CCSD(T)/CBS. |
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| Keywords: | radical compounds isodesmic reactions density functional theory(DFT) standard molar enthalpies of formation |
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