摘要
采用高精度的多参考组态相互作用方法(MRCI)对TeO分子能量最低的解离极限Te(^(3)P_(g))+O(^(3)P_(g))包含的18个Λ-S态的电子结构进行从头计算。在计算中考虑了芯-价电子相关联效应(CV)以及戴维森修正(+Q),以便于保证计算的准确性。根据理论计算得出的本征能量值,绘制了18个电子态的势能曲线(PECs)。通过求解一维径向薛定谔方程,得到TeO分子体系能量最低解离极限中束缚态的光谱常数,与之前的研究结果吻合较好。同时,还计算了18个电子态的偶极矩(DMs),分析了DMs随核间距的变化规律。最后对TeO分子1^(3)Π-X^(3)Σ^(-)态的跃迁性质进行研究,绘制了跃迁偶极矩(TDMs)随核间距变化的图像,计算了弗兰克-康登因子(FCFs)以及自发辐射寿命。
The electronic structure of the 18Λ-S states associated with the dissociation limit of the lowest energy state Te(^(3)P_(g))+O(^(3)P_(g))of the TeO molecule was calculated with the high-precision multi-reference configuration interaction method(MRCI).To ensure accuracy,core-valence(CV)and Davidson corrections(+Q)were incorporated in the calculation.Based on the theoretically eigenvalue energies,potential energy curves(PECs)were constructed for all 18 electronic states.By solving the one-dimensional radial Schrödinger equation,spectroscopic constants of bound states of the TeO were obtained,showing good agreement with previous research findings.Additionally,dipole moments(DMs)for all 18 electronic states were calculated,and the variation of DMs along with internuclear distance was analyzed.Finally,transition properties of 1^(3)Π-X^(3)Σ^(-)were investigated,including the transition dipole moment(TDM)curves,Franck-Condon factors(FCFs)and radiative lifetimes.
作者
牛思宇
桑纪群
艾瑞波
李瑞
NIU Siyu;SANG Jiqun;AI Ruibo;LI Rui(School of Science,Qiqihar University,Qiqihar 161006,China;School of Teacher Education,Qiqihar University,Qiqihar 161006,China)
出处
《高师理科学刊》
2025年第12期35-41,共7页
Journal of Science of Teachers'College and University
基金
黑龙江省省属高等学校基本科研业务费科研项目(145309621,145409330)
齐齐哈尔大学研究生创新科研项目(QUZLTS_CX2024014)
齐齐哈尔大学学位与研究生教育教学改革研究项目(JGXM-QUG-2022015)。
关键词
TeO
势能曲线
光谱常数
辐射寿命
TeO
potential energy curve
spectroscopic constant
radiative life
