BeF_(2)分子基态势能函数研究  

Studies on the ground state analytical potential energy function for BeF_(2)molecule

作　　者：郝丹辉[1] 孔凡杰 蒋刚[3] 柴瑞鹏 张蕾[1] 邱文娟 HAO Dan-Hui;KONG Fan-Jie;JIANG Gang;CHAI Rui-Peng;ZHANG Lei;QIU Wen-Juan(Department of Physics,Xi’an University of Architecture and Technology Hua Qing College,Xi’an 710043,China;Mathematics&Physical College,Yancheng Institute of Technology,Yancheng 224051,China;Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China;Department of Physics,Xi’an University of Architechure and Technology,Xi’an 710055,China)

机构地区：[1]西安建筑科技大学华清学院物理教研室,西安710043 [2]盐城工学院数理学院,盐城224051 [3]四川大学原子与分子物理研究所,成都610065 [4]西安建筑科技大学理学院,西安710055

出　　处：《原子与分子物理学报》2023年第6期35-40,共6页Journal of Atomic and Molecular Physics

基　　金：陕西省自然科学基础研究计划项目(2020JM-476);西安建筑科技大学华清学院科研项目(22KY01)。

摘　　要：利用密度泛函理论(DFT)B3LYP/aug-cc-pVTZ方法对BeF和BeF_(2)分子的结构及电子性质进行计算,得到BeF分子的基态电子态为X^(2)Σ^(+),平衡核间距R_(e)=0.1367 nm,BeF_(2)分子最稳定构型为D_(∞h)构型,基态电子态为X^(1)Σ_(g)^(+),离解能D_(e)=13.4 eV.利用最小二乘法拟合了BeF分子基态的Murrell-Sorbie势能函数,并得到其光谱数据与力常数.结合全局多体项展式方法,导出了基态BeF_(2)分子基态势能函数的解析表达式,该函数准确反映了BeF_(2)分子的结构以及静态反应特征,这些结果为进一步探索BeF_(2)的微观分子反应动力学提供了基础.By using B3LYP/AUG-cc-pVTZ method,the equilibrium geometry and electronic properties of BeF and BeF_(2) molecules has been calculated.The results show that the ground state of BeF molecule is X^(2)Σ^(+),and its equilibrium nuclear distance R_(e) is 0.1367 nm.The stable structure of BeF_(2) molecule has D_(∞h) symmetry with its electronic ground state X^(1)Σ_(g)^(+) and the dissociation energy D_(e)=13.4 eV.The Murrell-Sorbie potential energy function of the BeF molecule in the ground state has been fitted by the method of least square fitting,and the spectral data and force constants have been obtained.Based on this,the ground state analytical potential energy function of the BeF_(2) molecule has been derived using the many-body expansion theory,which accurately describes the configuration and static reaction character for the BeF_(2) molecule.These results can pave the way for further research on the molecular reaction dynamics of BeF_(2) molecule.

关 键 词：BeF BeF_(2) 分子结构 解析势能函数 

分 类 号：O561[理学—原子与分子物理]