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Three-dimensional Potential Energy Surface and Bound States of the Ar2-Ne Complex
Mei Niu,Xiao-tao Xu,Xia Chen,Xiao-long Hu,Xiao-long Hu*
Author NameAffiliationE-mail
Mei Niu Department of Physics, Anhui Normal University, Wuhu 241000, China  
Xiao-tao Xu Department of Physics, Anhui Normal University, Wuhu 241000, China  
Xia Chen Department of Physics, Anhui Normal University, Wuhu 241000, China  
Xiao-long Hu Department of Physics, Anhui Normal University, Wuhu 241000, China  
Xiao-long Hu* Department of Physics, Anhui Normal University, Wuhu 241000, China fengbf@mail.ahnu.edu.cn 
Abstract:
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 (3s3p2d2f1g) set of midpoint bond functions. The calculated single point energies are fitted to an analytic two-dimensional potential model at each of seven fixed rAr2 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.
Key words:  Ar2-Ne complex, Potential energy surface, Rotational spectra
FundProject:
Ar2-Ne聚合物的三维势能面和束缚态
牛梅,许小涛,陈侠,胡小龙,凤尔银*
摘要:
使用单双激发并对三重激发作微扰处理的耦合簇方法计算了Ar2-Ne聚合物的三维势能面. 使用的基组是aug-cc-pVqz并包括3s3p2d2f1g中点键函数. 用二维模型势对7个Ar2键长值的每一个对应的二维格点(R,θ)上的能量进行了拟合. 再将7个二维模型势通过对(r—re) 的六次多项式内插得到三维势能面,并用于随后的振转能级计算,所得到的跃迁频率、光谱常数等与相应的实验结果进行了比较.
关键词:  Ar2-Ne,聚合物,势能面,转动光谱
DOI:10.1088/1674-0068/23/05/549-552
分类号: