I2+ 离子低能电子态的计算和光谱研究

doi:10.3969/j.issn.1007-5461.2022.04.001

量子电子学报 ›› 2022, Vol. 39 ›› Issue (4): 477-484.doi: 10.3969/j.issn.1007-5461.2022.04.001

• 光谱 • 下一篇

I₂⁺离子低能电子态的计算和光谱研究

王泽育, 崔琪, 和小虎, 卢丹华, 邱选兵何秋生, 赖云忠, 李传亮∗

( 太原科技大学应用科学学院, 山西太原030024 )

收稿日期:2020-12-18 修回日期:2021-01-07 出版日期:2022-07-28 发布日期:2022-07-28
通讯作者: E-mail: clli@tyust.edu.cn E-mail:E-mail: clli@tyust.edu.cn
作者简介:王泽育( 1994 - ), 山西晋城人, 研究生, 主要从事原子分子理论方面的研究。E-mail: wxfx1211@163.com
基金资助:
Supported by National Natural Science Foundation of China (国家自然科学基金, u1810129, 11904252), State Key Laboratory of Applied Optics (应用光学国家重点实验室开放基金, SKLAO-201902), Transformation of Scientific and Technological Achievements Fund of Shanxi Province (山西科技厅青年科技研究基金, 201904D131025), Science and Technology Innovation Program for Colleges and Universities in Shanxi Province (山西省高等学校科技创新计划, 2019L0634)

Computational and spectroscopic investigation of two lowest electronic states of I₊²

WANG Zeyu, CUI Qi, HE Xiaohu, LU Danhua, QIU Xuanbing, HE Qiusheng, LAI Yunzhong, LI Chuanliang∗

( School of Applied Sciences, Taiyuan University of Science and Technology, Taiyuan 030024, China )

Received:2020-12-18 Revised:2021-01-07 Published:2022-07-28 Online:2022-07-28

摘要/Abstract

摘要： 采用高精度从头算方法对I+2 离子最小的四个Ω 子态(X2Π3=2;g, X2Π1=2;g, A2Π3=2;u 和A2Π1=2;u) 进行了研究, 并与实验获得的高分辨率吸收光谱进行了比较。首先利用多参考组态相互作用(MRCI) 方法计算了四个Ω 电子态的势能曲线, 求解了一维径向薛定谔方程, 并推导出各电子态的振动-转动能级。随后利用拟合获得的相应光谱参数和计算得到的跃迁偶极矩矩阵元, 计算了A2Π3=2;u-X2Π3=2;g 系统的′ = 11 − 19 和′′ = 1 − 5 的45 个带的跃迁强度, 并计算了A2Π3=2;u 态的′ = 11 − 19 振动能级的辐射寿命。最后, 计算给出了I+2 的A2Π1=2;u Ω 子态的较高振动能级的预解离寿命, 并讨论了其预离解机理。

关键词: 光谱学, 势能曲线, 爱因斯坦A 系数, 谱线强度, 预解离

Abstract: Four lowest Ω substates (X2Π3=2;g, X2Π1=2;g, A2Π3=2;u and A2Π1=2;u) of the I+2 cation are studied by high-precision ab initio calculations, and the calculated results are compared with the experimental high-resolution spectra of literatures. Firstly, the potential energy curves of the four Ω substates are calculated using the multi-reference configuration interaction (MRCI) method, and the rovibrational levels of these electronic states are derived by solving the radial Schr¨odinger rovibrational equation. Then, molecular constants are obtained by fitting energy levels to a spectroscopic model, and based on the fitted spectroscopic constants and calculated transition dipole moment matrix elements, line strengths of vibronic bands in the A2Π3=2;u - X2Π3=2;g system for 45 bands with ′ = 11 − 19 and ′′ = 1 − 5 have been derived, and the Einstein A coefficients are employed to compute radiative lifetimes of the ′ = 11 − 19 vibrational levels of the A2Π3=2;u state. Finally, based on the calculated predissociation lifetimes of the higher vibrational levels, the predissociation mechanism of the A2Π1=2;u state is discussed.

Key words: spectroscopy, potential energy curve, Einstein A coefficients, line strength, predissociation

中图分类号:

O561.3

王泽育, 崔琪, 和小虎, 卢丹华, 邱选兵何秋生, 赖云忠, 李传亮∗. I₂⁺离子低能电子态的计算和光谱研究[J]. 量子电子学报, 2022, 39(4): 477-484.

WANG Zeyu, CUI Qi, HE Xiaohu, LU Danhua, QIU Xuanbing, HE Qiusheng, LAI Yunzhong, LI Chuanliang∗. Computational and spectroscopic investigation of two lowest electronic states of I₊²[J]. Chinese Journal of Quantum Electronics, 2022, 39(4): 477-484.

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I₂⁺离子低能电子态的计算和光谱研究

Computational and spectroscopic investigation of two lowest electronic states of I₊²

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