| 多参考组态相互作用方法研究ZnHg低激发态(1∏，3∏)的势能曲线和解析势能函数 |
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| 引用本文： | 高 峰,杨传路,张晓燕.多参考组态相互作用方法研究ZnHg低激发态(1∏，3∏)的势能曲线和解析势能函数[J].物理学报,2007,56(5):2547-2552. |
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| 作者姓名： | 高 峰 杨传路 张晓燕 |
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| 作者单位： | 鲁东大学物理与电子工程学院，烟台 264025 |
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| 基金项目： | 山东省中青年学术骨干和学科带头人培养项目(批准号：21322)和鲁东大学研究生创新基金(批准号：Ycx0602)资助的课题. |
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| 摘 要： | 采用多参考组态相互作用方法计算了ZnHg二聚体两个低激发∏态(1∏，3∏)的原子间相互作用势能曲线. 用Murrel-Sorbie函数拟合得到了相应的解析势能函数，并用其计算力常数，进而确定了光谱常数. 所得结果与仅有的理论工作进行了比较. 基于所得势能曲线，通过解分子中原子核运动的薛定谔方程预测了各电子态的振动能级.
关键词：
势能曲线
解析势能函数
光谱常数
振动能级
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| 关 键 词： | 势能曲线 解析势能函数 光谱常数 振动能级 |
| 文章编号： | 1000-3290/2007/56(05)/2547-06 |
| 收稿时间： | 2006-07-16 |
| 修稿时间： | 07 16 2006 12:00AM |
MRCI potential curves and analytical potential energy functions of the low-lying excited states (1∏，3∏) of ZnHg |
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| Gao Feng,Yang Chuan_Lu and Zhang Xiao_Yan.MRCI potential curves and analytical potential energy functions of the low-lying excited states (1∏，3∏) of ZnHg[J].Acta Physica Sinica,2007,56(5):2547-2552. |
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| Authors: | Gao Feng Yang Chuan_Lu and Zhang Xiao_Yan |
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| Institution: | Department of Physics, Ludong University, Yantai 264025, China |
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| Abstract: | The multireference configuration interaction (MRCI) electronic energy calculations with effective core potentials have been carried out for two low-lying excited states (1∏,3∏) of ZnHg dimer. Potential energy curves (PECs) are generated. The PECs are fitted to analytical potential energy functions (APEFs) using the Murrel-Sorbie potential function. The computational equilibrium interatomic distances and dissociation energies are compared with the theoretical values available in the literature. Some important spectroscopic parameters are calculated. Based on the PECs, the vibrational levels of the two states are predicted by solving Schrdinger equation of nuclear motion. |
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| Keywords: | potential energy curve analytical potential energy function spectroscopic parameters vibrational levels |
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