| S2分子电离能的多参考方法计算 |
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| 引用本文： | 单永明,郭庆群,祁月盈,闫冰,张玉娟,狄刚.S2分子电离能的多参考方法计算[J].吉林大学学报(理学版),2011,49(3):519-522. |
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| 作者姓名： | 单永明 郭庆群 祁月盈 闫冰 张玉娟 狄刚 |
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| 作者单位： | 1. ,嘉兴学院 数理与信息工程学院, 浙江 嘉兴 314001,2. ,吉林大学 原子与分子物理研究所, 长春 130012, 3. ,中国科学院 长春光学精密机械与物理研究所, ,长春 130012,4. ,中国人民解放军 装甲兵技术学院, 长春 130117 |
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| 摘 要： | 应用多组态准简并微扰理论, 计算了S2分子基态和S+2分子离子基态与激发态的绝热势能曲线, 并拟合光谱参数, 得到了S2分子9~16 eV的3p电子电离的绝热电离能和垂直电离能. 计算结果表明, S2分子的第一绝热电离能为9.34 eV, 与实验值(9.356±0.002)eV相符. 比较了其他电离谱带绝热和垂直电离能的理论计算值与实验值, 并分析了误差产生因素, 结合计算结果对S+2(A2Πu)和S+2(B2Σ-g)电离谱带进行了确认.
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| 关 键 词： | S+2分子离子 多参考方法 势能曲线 电离能 |
| 收稿时间： | 2010-09-26 |
Ionization Energies of S2 Molecule via Multireference Configuration Interaction Method |
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| SHAN Yong-ming,GUO Qing-qun,QI Yue-ying,YAN Bing,ZHANG Yu-juan,DI Gang.Ionization Energies of S2 Molecule via Multireference Configuration Interaction Method[J].Journal of Jilin University: Sci Ed,2011,49(3):519-522. |
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| Authors: | SHAN Yong-ming GUO Qing-qun QI Yue-ying YAN Bing ZHANG Yu-juan DI Gang |
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| Institution: | 1. School of Mathematics, Physics and Information Engineering, Jiaxing University, Jiaxing 314001, Zhejiang Province, China|2. |Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China; 3. Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, |Changchun 130012, China;4. PLA Armored Force Institute of Technology, |Changchun |130117, China |
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| Abstract: | The adiabatic potential energy curves of the ground state of S2 molecule and those of low\|lying excited state of S+2 molecular ion were calculated by means of ab initio method with multi\|configurational quasi-degenerate perturbative theory, and spectroscopic parameters were fitted. The adiabatic and vertical ionization energies of 3p valent electron in S2 molecule in a range of 9-16 eV were obtained. The first adiabatic ionization energy was determined as 9.34 eV according to present calculations, which agrees with experimental value (9.356±0.002)eV. The theoretical values for vertical and adiabatic ionization energies of other bands were compared with experimental values, and the reasons of error were analyzed, and the photoelectronic spectra of S+2(A2Πu) and S+2(B2Σ-g) bands were assigned by means of calculated results. |
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| Keywords: | S+2 molecular ion multireference method potential energy curve ionization energy |
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