Three-Dimensional Ab Initio Potential Energy Surface and Predicted Spectra for the CH_(4)-Ne Complex  

CH_(4)-Ne体系的三维从头算势能面与光谱的模拟

作　　者：Xiao-Long Zhang Hui Li 张晓龙;李辉(烟台大学化学化工学院理论计算化学实验室,烟台264005;吉林大学化学学院理论化学研究所,长春130023)

机构地区：[1]The Laboratory of Theoretical and Computational Chemistry,School of Chemistry and Chemical Engineering,Yantai University,Yantai 264005,China [2]Institute of Theoretical Chemistry,College of Chemistry,Jilin University,Changchun 130023,China

出　　处：《Chinese Journal of Chemical Physics》2021年第6期874-882,I0004,共10页化学物理学报（英文）

基　　金：supported by the National Natural Science Foundation of China(No.21773081,No.21533003,and No.22073035)。

摘　　要：We present a new three-dimensional potential energy surface(PES)for CH_(4)-Ne complex.The electronic structure computations were carried out using the coupled-cluster method with singles,doubles,and perturbative triples[CCSD(T)],the augmented correlationconsistent aug-cc-pVXZ(X=T,Q)basis sets were employed with bond functions placed at the mid-point on the intermolecular axis,and the energies obtained were then extrapolated to the complete basis set limit.Analytic intermolecular PES is obtained by least-squares fitting to the Morse/Long-Range(MLR)potential function form.These fits to 664 points have root-mean-square deviations of 0.042 cm^(−1).The bound rovibrational levels are calculated for the first time,and the predicted infrared spectra are in good agreement with the experimental values.The microwave spectra for CH_(4)-Ne dimer have also been predicted for the first time.The analytic PES can be used for modeling the dynamical behavior in CH_(4)-(Ne)N clusters,and it will be useful for future studies of the collision-induced-absorption for the CH_(4)-Ne dimer.

关 键 词：Potential energy surface CH_(4)-Ne Rovibrational spectra 

分 类 号：O657.33[理学—分析化学] O641.1[理学—化学]