| ~(14)NH自由基基态与第一激发单重态的结构与势能函数 |
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| 引用本文： | 蒋利娟,侯振雨,刘玉芳,孙金锋.~(14)NH自由基基态与第一激发单重态的结构与势能函数[J].河南师范大学学报(自然科学版),2006,34(4):59-62. |
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| 作者姓名： | 蒋利娟 侯振雨 刘玉芳 孙金锋 |
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| 作者单位： | 1. 河南师范大学,物理与信息工程学院,河南,新乡,453007;新乡师范高等专科学校,物理系,河南,新乡,453000
2. 河南师范大学,物理与信息工程学院,河南,新乡,453007 |
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| 基金项目： | 国家自然科学基金
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河南省高校杰出科研人才创新工程项目
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河南省教育厅自然科学基金 |
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| 摘 要： | 使用QCISD(T)/6-311++G(3df,2pd)和SAC-CI/D95(d)方法分别对14NH自由基的基态与第一激发单重态进行几何优化和离解能的计算,并进行了单点能扫描,同时用正规方程组拟合Murrell-Sorbie函数.利用得到的势能函数计算了与基态、第一激发单重态相对应的力常数(f2,f3,f4)和光谱数据(ωe,Be,eα,ωeχe),结果与实验数据符合的很好.
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| 关 键 词： | 离解极限 基态 激发态 Murrell-Sorbie函数 |
| 文章编号： | 1000-2367（2006）04-0059-04 |
| 收稿时间： | 2006-01-13 |
| 修稿时间： | 2006-01-13 |
Structure and Potential Energy Function for the Ground State and the First Excited Singlet State of 14NH Radical |
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| JIANG Li-juan,HOU Zhen-yu,LIU Yu-fang,SUN Jin-feng.Structure and Potential Energy Function for the Ground State and the First Excited Singlet State of 14NH Radical[J].Journal of Henan Normal University(Natural Science),2006,34(4):59-62. |
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| Authors: | JIANG Li-juan HOU Zhen-yu LIU Yu-fang SUN Jin-feng |
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| Institution: | 1. College of Physics and Information Engiueering, Henan Normal University, Xinxiang 453007,China; 2. Department of Physics, Xinxiang Normal College, Xinxiang 453000,China |
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| Abstract: | The equilibrium geometry and dissociation energy of the ground state and the first excited singlet state of ~(14)NH radical are calculated using QCISD(T)/6-311++G(3df,2pd) and SAC-CI/D95(d) method respectively,and the point energies are further scanned.Then these points are fitted to Murrell-Sorbie function by the least squares fitting technique,and last the force constants(f_2,f_3,f_4) and the spectroscopy constants(ω_e,B_e,α_e,ω_eχ_e)are calculated,which are in good agreement with the other theoretic and experimental data. |
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| Keywords: | dissociation limits ground state excited state Murrell-Sorbie function |
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