Please wait a minute...
大学物理实验, 2022, 35(2): 39-44     https://doi.org/10.14139/j.cnki.cn22-1228.2022.02.009
  本期目录 | 过刊浏览 | 高级检索 |
AlCl分子低激发态光谱性质的从头计算研究
国慧杰,桑纪群,姜 文,李 瑞*,任晓辉,艾瑞波
齐齐哈尔大学 理学院,黑龙江 齐齐哈尔 161006
Ab Initio Calculation of the Spectroscopic Properties of the Low-lying Excited States of AlCl Molecule
GUO Huijie , SANG Jiqun , JIANG Wen , LI Rui , REN Xiaohui , Al Ruibo
下载:  PDF (1258KB) 
输出:  BibTeX | EndNote (RIS)      
摘要 

AlCl 分子在天体物理、化学领域以及激光冷却方面发挥着重要作用。本文使用高精度多参考组态相互作用方法(MRCI+O)对 AlCl分子低激发态进行研究。基干获得的势能曲线(PECs)拟合电子态的光谱常数.与实验值吻合较好。计算了电子态的偶极矩(DMs)以及自旋轨道(SO)矩阵元随核间距变化的曲线。同时还计算了 AlCl 分子的跃迁性质,包括跃迁偶极距(TDMs)和 Franck-Condon 因子(FCEs)以及辐射寿命。AlCl分子的1'II-1'∑*跃迁 FCFs高度对角化有作为激光冷却光循环的潜力。计算结果对 AlCl分子电子结构性质后续的实验研究具有一定的参考价值。

服务
把本文推荐给朋友
加入引用管理器
E-mail Alert
RSS
作者相关文章
国慧杰
桑纪群
姜 文
李 瑞
任晓辉
艾瑞波
关键词:  AlCl  多参考组态相互作用方法  势能曲线  跃迁性质     
Abstract: 

AlCl molecules play an important role in the fields of astrophysics,chemistry and laser cooling.It uses the high-precision multi-reference configuration interaction method (MRCI+Q)to study the low-lying excited states of AlCl molecules.Based on the obtained potential energy curves(PECs), the spectroscopic constants of the fitted electronic states are in good agreement with the experimental values.The dipole moments (DMs) of electronic states and the curves of spin-orbit (SO) matrix elements varying with the internuclear distance are calculated.At the same time,the transition properties of AlCl molecules were calculated ,including transition dipole moments(TDMs)Franck-Condon factors(FCFs)and radiation lifetime.The FCFs of the AlCl molecule 1'II-1'∑*are highly diagonal and have the potential to be used as a laser cooling light evele The calculated results have certain reference value for the subsequent experimental research on the electronic structure properties of AlCl molecules.

Key words:  AlCl    MRCl + Q    potential energy curves    transition properties
               出版日期:  2022-04-25      发布日期:  2022-04-25      整期出版日期:  2022-04-25
ZTFLH:  O 561.3  
引用本文:    
国慧杰, 桑纪群, 姜 文, 李 瑞, 任晓辉, 艾瑞波. AlCl分子低激发态光谱性质的从头计算研究 [J]. 大学物理实验, 2022, 35(2): 39-44.
GUO Huijie , SANG Jiqun , JIANG Wen , LI Rui , REN Xiaohui , Al Ruibo. Ab Initio Calculation of the Spectroscopic Properties of the Low-lying Excited States of AlCl Molecule . Physical Experiment of College, 2022, 35(2): 39-44.
链接本文:  
http://dawushiyan.jlict.edu.cn/CN/10.14139/j.cnki.cn22-1228.2022.02.009  或          http://dawushiyan.jlict.edu.cn/CN/Y2022/V35/I2/39
No related articles found!
[1] . [J]. Physical Experiment of College, 2020, 33(1): 0 .
[2] . [J]. Physical Experiment of College, 2020, 33(1): 0 .
[3] WU Ming, ZENG Hong, ZHANG Wenpeng, ZHANG Yuanwei, DAI Zhenbing. Theoretical and Experimental Research of A zimuthal-Radial Pendulum [J]. Physical Experiment of College, 2020, 33(1): 1 -6 .
[4] LIU Weiwei, SUN Qing, LIU Chenglin. Research on Selection of Critical Magnetization Current for Measuring Charge-Mass Ratio of Electron by Magnetron Controlling [J]. Physical Experiment of College, 2020, 33(1): 7 -9 .
[5] DENG Li, LIU Yang, ZHANG Hangzhong, ZHOU Kewei, ZHAO guoru, WEI luanyi. MATLAB simulation of Fourier transform of Gaussian beam and the spatial filtering effects basing on 4F optical imaging system [J]. Physical Experiment of College, 2020, 33(1): 10 -16 .
[6] MA Kun. Experiment Study on the Measuring Young' s Modulus by Stretching [J]. Physical Experiment of College, 2020, 33(1): 17 -20 .
[7] FEI Xianxiang, CHEN Chunlei, WANG Wenhua, SHI Wenqing, HUANG Cunyou. Design of Lens Group Focal Length Measurement System Based on Object-Image Parallax Comparison [J]. Physical Experiment of College, 2020, 33(1): 21 -24 .
[8] LI Chunjiang, LI Luyu, YANG Jinglei, LI Tingrong, XIANG Wenli. A New Method for Simple and Rapid Measurement of Refractive Index [J]. Physical Experiment of College, 2020, 33(1): 25 -28 .
[9] WANG Cuiping, YAO Mengyu, YE Liu, LI Aixia, ZHANG Ziyun, DAI Peng. Progress and Applications of Electron Spin Resonance in Biology [J]. Physical Experiment of College, 2020, 33(1): 29 -33 .
[10] CHEN Yingmo, SHEN Siyi, WANG Jie. Study on the Characteristics of Silicon Photocells [J]. Physical Experiment of College, 2020, 33(1): 34 -36 .
Viewed
Full text


Abstract

Cited

  Shared   
  Discussed