| 第二周期AO_2(A=C,N,O)分子的理论研究 |
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| 引用本文： | 苏波,杨思娅.第二周期AO_2(A=C,N,O)分子的理论研究[J].曲靖师范学院学报,2004(6). |
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| 作者姓名： | 苏波 杨思娅 |
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| 作者单位： | 曲靖师范学院化学与生命科学系 云南曲靖655011
(苏波)，曲靖师范学院化学与生命科学系 云南曲靖655011(杨思娅) |
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| 摘 要： | 在MP2/6-311 G**水平上对第二周期AO2(A=C,N,O)分子进行了量子化学计算,根据计算结果讨论了分子的电子结构、成键特征,得出了AO2分子的稳定性及其化学性质的变化规律,较好地解释了实验事实.
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| 关 键 词： | 分子 轨道 电子结构 化学性质 |
Theoretical Studies on the Second Period AO_2(A=C,N,O) Molecules |
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| Su Bo,Yang Siya.Theoretical Studies on the Second Period AO_2(A=C,N,O) Molecules[J].Journal of Qujing Normal College,2004(6). |
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| Authors: | Su Bo Yang Siya |
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| Abstract: | AO2(A=C,N,O)molecules in the second period have been explored by the electronic structure method in the program of Gaussian 98 and all calculations on the population analysis and the energies of AO2 molecules have been performed at the MP2/6 - 311 g* * level. The molecular electronic structure and bonding character been investigated by the computing results. We get the conclusions that are in reasonable agreement with the experiments on the variational rule of the chemical properties for the molecules. |
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| Keywords: | molecule orbit electronic structure chemical property |
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