| The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods |
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| 引用本文： | 邵菊香,程新路,杨向东,何碧. The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods[J]. 中国物理, 2006, 15(2): 329-333 |
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| 作者姓名： | 邵菊香 程新路 杨向东 何碧 |
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| 作者单位： | Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065,China;Center of Laboratory, Yibin University, Yibin 644007,China;Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065,China;Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065,China;Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China and China Academy of Engineering Physics (Grant Nos 10376021, 10274055). |
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| 摘 要： | By using the density functional theory （B3LYP） and four highly accurate complete basis set （CBS-Q, CBS-QB3, CBS-Lq, and CBS-4M）ab initio methods, the X（C, N, O）-NO2 bond dissociation energies （BDEs） for CH3NO2, C2H3NO2, C2H5NO2, HONO2, CH3ONO2, C2H5ONO2, NH2NO2 （CH3）2NNO2 are computed. By comparing the computed BDEs and experimental results, it is found that the B3LYP method is unable to predict satisfactorily the results of bond dissociation energy （BDE）; however, all four CBS models are generally able to give reliable predication of the X（C, N, O）-NO2 BDEs for these nitro compounds. Moreover, the CBS-4M calculation is the least computationally demanding among the four CBS methods considered, Therefore, we recommend CBS-4M method as a reliable method of computing the BDEs for this nitro compound system.
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| 关 键 词： | 结合能 离解能 硝基化合物 B3LYP 稳定性 |
| 收稿时间： | 2005-06-04 |
| 修稿时间： | 2005-06-042005-07-14 |
The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods |
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| Shao Ju-Xiang,Cheng Xin-Lu,Yang Xiang-Dong and He Bi. The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods[J]. Chinese Physics, 2006, 15(2): 329-333 |
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| Authors: | Shao Ju-Xiang Cheng Xin-Lu Yang Xiang-Dong He Bi |
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| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065,China; Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065,China;Center of Laboratory, Yibin University, Yibin 644007,China; Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China |
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| Abstract: | By using the density functional theory (B3LYP) and four highly accuratecomplete basis set (CBS-Q, CBS-QB3, CBS-Lq, and CBS-4M) ab initio methods,the $X$(C, N, O)--NO$_{2}$ bond dissociation energies (BDEs) forCH$_{3}$NO$_{2}$, C$_{2}$H$_{3}$NO$_{2}$, C$_{2}$H$_{5}$NO$_{2}$,HONO$_{2}$, CH$_{3}$ONO$_{2}$, C$_{2}$H$_{5}$ONO$_{2}$, NH$_{2}$NO$_{2}$(CH$_{3})_{2}$NNO$_{2}$ are computed. By comparing the computed BDEs andexperimental results, it is found that the B3LYP method is unable to predict satisfactorily the results of bond dissociation energy (BDE); however, allfour CBS models are generally able to give reliable predication of the$X$(C, N, O)--NO$_{2}$ BDEs for these nitro compounds. Moreover, the CBS-4Mcalculation is the least computationally demanding among the fourCBS methods considered. Therefore, we recommend CBS-4M method as areliable method of computing the BDEs for this nitro compound system. |
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| Keywords: | bond dissociation energy B3LYP CBS models nitrocompound |
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