He-HF(X^(1)Σ^(+))体系(v=0)的二维势能面及特性  

Two-dimensional potential energy surface and characteristics of He-HF(X^(1)Σ^(+))system(v=0)

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》2021年第11期44-48,88,共6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)方法,选择高斯基组aug-cc-pvtz,aug-cc-pvqz,aug-cc-pv5z和中点键函数(3s3p2d1f)组成的大基组,通过3项外推方案,得到了基底限下He-HF(X^(1)Σ^(+))体系的相互作用能.采用模型势函数,通过最小二乘法拟合,得到该体系振动基态(v=0)的二维势能面.结果表明,该体系(v=0)的二维势能面存在2个势阱.其中全局势阱位于R=5.95 a_(0),θ=0°)处,阱深为E=-44.26 cm^(-1),对应的分子构型为He-H-F;另一个区域势阱位于R=5.67 a_(0),θ=180°)处,阱深为-26.09 cm^(-1),对应的分子构型为He-F-H.为下一步计算该体系的三维势能面及其v=1的二维势能面,并进一步研究该体系冷碰撞动力学的基础.The interaction energies are calculated at the coupled cluster singles and doubles level containing non-iterative triple excitation perturbation with a large basis sets composed of Gaussian base aug-cc-pvtz,aug-cc-pvqz,aug-cc-pv5z extended with a set of mid-bound functions 3s3p2d1f.The two-dimensional potential energy surface of He-HF(X^(1)Σ^(+))system(v=0)and the three-dimensional potential energy surface of He-HF system are 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(v=1)corresponding to the vibrationally averaged potential is obtained.The results show that there are two potential wells on the two-dimensional potential energy surface of He-HF(v=0).The global well locate at R=5.95 a_(0),θ=0°,the well depth is E=-44.26 cm^(-1),and the corresponding molecular configuration is He-H-F,the other regional well locate at R=5.67 a_(0),θ=80°,the well depth is-26.09 cm^(-1),and the corresponding molecular configuration is He-F-H.It is the basis for calculating the three-dimensional potential energy surface and the two-dimensional potential energy surface of the system and further studying the cold collision dynamics of the system.

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]