He-HF(X^(1)Σ^(+))体系(υ=1)的二维势能面及特性  

Two-dimensional potential energy surface and properties of He-HF (X^(1)Σ^(+)) system (υ =1)

作　　者：李品钧 黄雨淋 LI Pinjun;HUANG Yulin(Department of Information Science,Zhanjiang Preschool Education College,Zhanjiang 524037,China;School of Physics and Electronic Information,Anhui Normal University,Wuhu 241000,China)

机构地区：[1]湛江幼儿师范专科学校信息科学系,广东湛江524037 [2]安徽师范大学物理与电子信息学院,安徽芜湖241000

出　　处：《高师理科学刊》2022年第6期44-47,68,共5页Journal of Science of Teachers＇College and University

基　　金：湛江市非资助科技攻关专题(2020B01086);2020年度广东省普通高校特色创新项目(2020KTSCX351)。

摘　　要：采用单双迭代包含非迭代三重激发微扰的超分子耦合簇理论CCSD(T)和模型势函数以及最小二乘法拟合,计算了He-HF体系的三维势能面.由该三维势能面和HF分子υ=1时的波函数,进一步得到了He-HF体系(υ=1)的振动绝热平均二维势能面.结果表明,该体系(υ=1)的二维势能面也存在2个势阱.其中,全局势阱的阱深为-41.252 3cm^(-1),该势阱对应于R=6.13 a0,He-H-F线性分子构型;局域势阱深为-26.641 5 cm^(-1),该势阱对应于R=5.66 a0,He-F-H线性分子构型.2种势能面均呈现较弱的各向异性.The method of coupled cluster singles and doubles level containing non-iterative triple excitation perturbation was adopted.The three-dimensional potential energy surface of He-HF system was obtained by least square fitting with potential function model.Based on the three-dimensional potential energy surface and the wave function of HF molecule,the two-dimensional potential energy surface of He-HF(υ =1 )corresponding to the vibrationally averaged potential was obtained.The results show that there are two potential wells on the two-dimensional potential energy surface of He-HF(υ =1 ).The global well locate at R =6.13 a0,the well depth is E =-41.252 3 cm^(-1),and the corresponding molecular configuration is He-H-F,the other regional well locate at R = 5.66 a0,the well depth is-26.641 5 cm^(-1),and the corresponding molecular configuration is He-F-H.The two potential energy surfaces show weak anisotropy.

关 键 词：He-HF体系 势能面 相互作用势 

分 类 号：O562.4[理学—原子与分子物理]