| BeH~+,BeD~+和BeT~+离子基态(X~1Σ~+)的结构与光谱常数的研究 |
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| 引用本文： | 万胜青,程新路,苏欣纺. BeH~+,BeD~+和BeT~+离子基态(X~1Σ~+)的结构与光谱常数的研究[J]. 四川师范大学学报(自然科学版), 2009, 32(3). DOI: 10.3969/j.issn.1001-8395.2009.03.015 |
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| 作者姓名： | 万胜青 程新路 苏欣纺 |
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| 作者单位： | 四川大学,原子与分子物理研究所,四川,成都,610065 |
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| 基金项目： | 国家自然科学基金，中国工程物理研究院联合基金 |
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| 摘 要： | 采用单双取代耦合簇理论CCSD(T)/cc-pVQZ和二次组态相互作用方法QCISD(T)/cc-pVTZ对BeH+ ,BeD+ 和BeT+离子基态(X1Σ+)进行几何优化和单点能扫描,计算BeH+ ,BeD+ 和BeT+离子的势能曲线.利用所得势能曲线计算出相应的光谱常数(ωe,ωeχe,Be,αe和De)和分子振动能级,并与已有的实验数据进行了比较.
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| 关 键 词： | BeH ,BeD 和BeT 基态 势能曲线 光谱常数 MS函数 |
Study of the Structure and the Spectral Parameters for the Ground States of BeH~+,BeD~+,BeT~+ Ions |
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| WAN Sheng-qing,CHENG Xin-lu,SU Xin-fang. Study of the Structure and the Spectral Parameters for the Ground States of BeH~+,BeD~+,BeT~+ Ions[J]. Journal of Sichuan Normal University(Natural Science), 2009, 32(3). DOI: 10.3969/j.issn.1001-8395.2009.03.015 |
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| Authors: | WAN Sheng-qing CHENG Xin-lu SU Xin-fang |
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| Affiliation: | Institute of Atomic and Molecular Physics;Sichuan University;Chengdu 610065;Sichuan |
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| Abstract: | In this paper,the potential energy curve(PEC) of the ground states of BeH+,BeD+,BeT+ is calculated with the CCSD(T)/cc-pVQZ and QCISD(T)/cc-pVTZ.The geometry optimization and the scan of single point energy are also performed for them.Based on the PEC,the spectroscopic parameters and vibrational energy levels are determined and then compared with experimental data in the literature.The calculated values of spectroscopic constants of these ions agree well with the experimental values. |
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| Keywords: | The ground states of BeH+ BeD+ BeT+ Potential energy curve Spectroscopic parameters MS function |
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