摘要
引入Davidson修正、芯价电子相关和相对论效应修正,优化计算碘化锶(^(88)Sr^(127)I)分子基态和激发态的电子结构和单点能。根据优化计算的结果分析获得最低几个束缚态的势能曲线和偶极矩,利用编制程序拟合修正的势能曲线,得到各束缚态的光谱常数、分子常数和振动能级等光谱性质参数。经过比较发现本文计算的结果与实验值吻合较好,最后给出跃迁性质参数Franck-Condon因子和辐射寿命等。这些光谱特性参数为进一步实验测量和构建分子激光冷却方案提供理论支持。
The electronic structure and single point energy of the excited state of strontium iodide(^(88)Sr^(127)I)molecule are optimized by introducing Davidson,nuclear valence electron correlation and relativistic effect corrections.Based on the optimization calculation results,the potential energy curves and dipole moments of the lowest bound states are analyzed and obtained.The LEVEL8.0 program is developed to fit the corrected potential energy curves and obtain spectral properties parameters such as spectral constants,molecular constants,and vibrational energy levels for each bound state.After comparison,it was found that the calculated results in the paper were in good agreement with the experimental values,which shows that the method in this paper was reliable.Finally,The radiation lifetimes of the lowest two excited states to the ground state transitions were calculated by combining the transition dipole moment,Franck-Condon factor,single point energy and vibration energy level of each electronic state.These spectral characteristic parameters provide theoretical support for further experimental measurement and construction of molecular laser cooling schemes.
作者
黄金平
伍冬兰
李金云
赖章丽
倪雯雯
HUANG Jinping;WU Donglan;LI Jinyun;LAI Zhangli;NI Wenwen(College of Mathematic and Physical,Jinggangshan University,Ji’an,Jiangxi 343009,China)
出处
《计算物理》
北大核心
2025年第4期473-480,共8页
Chinese Journal of Computational Physics
基金
国家自然科学基金(11564019,11147158)
江西省教育厅科研课题(GJJ211015,GJJ190559)资助。
