Three-dimensional Potential Energy Surface and Bound States of the Ar2-Ne Complex  

Ar2-Ne聚合物的三维势能面和束缚态

作　　者：牛梅[1] 许小涛[1] 陈侠[1] 胡小龙[1] 凤尔银[1] 

机构地区：[1]安徽师范大学物理系,芜湖241000

出　　处：《Chinese Journal of Chemical Physics》2010年第5期549-552,621,共5页化学物理学报（英文）

摘　　要：The first three-dimensional interaction potential energy surface （PES） of the Ar2-Ne complex is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitations CCSD（T）. The aug-cc-pVQZ basis sets are employed for all atoms, including an additional （3s3p2d2flg） set of midpoint bond functions. The calculated single point energies are fitted to an analytic two-dimensional potential model at each of seven fixed rAr~ values. The seven model potentials are then used to construct the three- dimensional PES by interpolating along （r-re） using a sixth-order polynomial. The PES is used in the following rovibrational energy levels calculations. The comparisons of theoretical transition frequencies and spectroscopic constants with the experimental results are given.

关 键 词：Ar2-Ne complex Potential energy surface Rotational spectra 

分 类 号：O[理学]