J4 ›› 2011, Vol. 49 ›› Issue (03): 519-522.

• 物理 • 上一篇    下一篇

S2分子电离能的多参考方法计算

单永明1,  |郭庆群2, |祁月盈1, |闫冰2, |张玉娟3, |狄刚4   

  1. 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
  • 收稿日期:2010-09-26 出版日期:2011-05-26 发布日期:2011-06-15
  • 通讯作者: 闫冰 E-mail:yanbing@jlu.edu.cn

Ionization Energies of S2 Molecule via Multireference Configuration Interaction Method

SHAN Yong ming1, GUO Qing qun2, QI Yue ying1, YAN Bing2, ZHANG Yu juan3, DI Gang4   

  1. 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
  • Received:2010-09-26 Online:2011-05-26 Published:2011-06-15
  • Contact: YAN Bing E-mail:yanbing@jlu.edu.cn

PDF (PC)

488

赞

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.

关键词: S+2分子离子, 多参考方法, 势能曲线, 电离能

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 S2 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. 

Key words: S+2 molecular ion; , multireference method; , potential energy curve; , ionization energy

中图分类号: 

  • O561.1
版权所有 © 《吉林大学学报(理学版)》编辑部
地址：吉林省长春市前进大街2699号　邮编：130012　电话：+86-431-88499428　E-mail: sejuj@jlu.edu.cn
本系统由北京玛格泰克科技发展有限公司设计开发