Xe-N_(2)新三维势能面和转动光谱  

A new three-dimensional potential energy surface and rotational spectra of Xe-N_(2)complex

作　　者：付红 杨文宇 FU Hong;YANG Wen-yu(College of Mathematics&Physics,Ningde Normal University,Ningde,Fujian 352100,China)

机构地区：[1]宁德师范学院数理学院,福建宁德352100

出　　处：《宁德师范学院学报（自然科学版）》2022年第3期225-231,共7页Journal of Ningde Normal University(Natural Science)

基　　金：宁德师范学院2019年重大项目培育计划(2019ZDK12);宁德师范学院乡村振兴专项(2020ZX501).

摘　　要：基于CCSD(T)方法的从头算点,采用神经网络方法构造了Xe-N_(2)范德华复合物的新的三维势能面.振动平均势能面V_(00)有一个全域T型最小点,坐标是R=0.411 nm,θ=90°(R是惰性元素与N_(2)分子质心间的距离,θ表示矢量R和N_(2)分子轴之间的夹角),势阱深度是-117.859 cm^(-1).采用量子力学程序执行了束缚态计算,通过拟合理论跃迁频率得到光谱常数,理论计算结果和实验数据非常符合.Based on the ab initio calculation of the CCSD(T)method,a new three-dimensional potential en⁃ergy surface of the Xe-N_(2)van der Waals complex was constructed by the neural network method.The vibration average potential energy surface V_(00) has a global T-shaped minimum point,the coordinates are R=0.411 nm,θ=90°(R is the distance between the inert element and the center of the mass of the N_(2)molecule,θis the angle be⁃tween the vector R and the N_(2)molecule axis),and the potential well depth is-117.859 cm^(-1).The bound state calculations are performed using quantum mechanical procedure and the spectral constants are obtained by fit⁃ting the theoretical transition frequency,and the theoretical calculation results are in good agreement with the experimental data.

关 键 词：Xe-N_(2) 神经网络 势能面 束缚态计算 转动光谱 

分 类 号：O561[理学—原子与分子物理]