| AlC~+和SiC~+基态的分子结构和光谱属性 |
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| 引用本文： | 许永强.AlC~+和SiC~+基态的分子结构和光谱属性[J].赣南师范学院学报,2007,28(6):14-17. |
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| 作者姓名： | 许永强 |
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| 作者单位： | 赣南师范学院,物理与电子信息学院,江西,赣州,341000 |
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| 摘 要： | 应用QCISD(T)/6-311++G(3df,3pd)和B3LYP/6-311++G(3df,3pd)方法,对AlC+和SiC+基态的分子结构和光谱属性进行了详细的理论计算.得到了AlC+和SiC+基态的能量,平衡结构,谐振频率.同时根据原子分子反应静力学原理,导出了AlC+和SiC+基态的合理离解极限和离解能.计算结果表明,AlC+和SiC+基态的光谱常数与现有的文献结果基本一致.部分光谱常数是第一次给出理论的报道.
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| 关 键 词： | AlC+ SiC+ 分子结构 光谱常数 |
| 文章编号： | 1004-8332（2007）06-0014-04 |
| 收稿时间： | 2007-09-05 |
| 修稿时间： | 2007-09-29 |
The Molecule Structure and Spectroscopic Property of the Ground States of AlC+ and SiC+ |
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| XU Yong-qiang.The Molecule Structure and Spectroscopic Property of the Ground States of AlC+ and SiC+[J].Journal of Gannan Teachers' College(Social Science(2)),2007,28(6):14-17. |
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| Authors: | XU Yong-qiang |
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| Abstract: | Using QCISD(T)/6-311 G(3df,3pd)and B3LYP/6-311 G(3df,3pd) methods,the molecule structure,and spectroscopic property of the ground states of AlC and SiC are calculated.The energies,equilibrium structures,and harmonic frequencies of their ground states are obtained.Based on the theory of atomic and molecular statics,the reasonable dissociation limit and dissociation energy of the ground states of AlC and SiC are derived.The spectroscopic constants of the ground states of AlC and SiC we obtained match well with the values reported in the existing documents.Part of the spectroscopic constants are reported for the first time. |
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| Keywords: | AlC SiC molecular structure spectroscopic constants |
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