| OH分子基态（X2Π）的结构与势能函数 |
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| 引用本文： | 樊晓伟,耿振铎,张岩松.OH分子基态（X2Π）的结构与势能函数[J].物理学报,2005,54(12):5614-5617. |
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| 作者姓名： | 樊晓伟 耿振铎 张岩松 |
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| 作者单位： | 河南师范大学物理系，新乡 453007 |
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| 基金项目： | 教育部留学回国人员科研启动基金(批准号：2004-527)和河南省高校杰出科研人才创新工程 (批准号：2003KYCX005)资助的课题. |
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| 摘 要： | 采用密度泛函理论的B3LYP方法和二次组态相互作用(QCISD(T))方法优化计算了OH分子基态(X2Π)的平衡结构、振动频率和离解能.根据原子分子反应静力学原理，导出了OH分子基态(X2Π)的合理离解极限，采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be，αe，ωe和ωeχe)，计算结果与实验数据符合得相当好.
关键词：
OH分子
2Π)')" href="#">基态(X2Π)
势能函数
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| 关 键 词： | OH分子 基态(X2Π) 势能函数 |
| 文章编号： | 1000-3290/2005/54（12）/5614-04 |
| 收稿时间： | 03 15 2005 12:00AM |
| 修稿时间： | 2005-03-152005-06-21 |
Structure and potential energy function of the ground state (X2Π) of OH |
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| Fan Xiao-Wei,Geng Zhen-Duo and Zhang Yan-Song.Structure and potential energy function of the ground state (X2Π) of OH[J].Acta Physica Sinica,2005,54(12):5614-5617. |
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| Authors: | Fan Xiao-Wei Geng Zhen-Duo and Zhang Yan-Song |
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| Institution: | Department of Physics, Henan Normal University, Xinxiang 453007, China |
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| Abstract: | The equilibrium structure, harmonic frequency and dissociation energy of the ground state of OH are calculated using density functional theory (B3LYP) method and quadratic CI method including single, double and triple substitutions (QCISD(T)). Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state (X2Π) of OH is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with the experimental data. |
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| Keywords: | OH molecule ground state (X2Π) potential energy function |
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