Mei Niu, Xiao-tao Xu, Xia Chen, Xiao-long Hu, Xiao-long Hu. Three-dimensional Potential Energy Surface and Bound States of the Ar2-Ne Complex[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 549-552. doi: 10.1088/1674-0068/23/05/549-552
Citation: Mei Niu, Xiao-tao Xu, Xia Chen, Xiao-long Hu, Xiao-long Hu. Three-dimensional Potential Energy Surface and Bound States of the Ar2-Ne Complex[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 549-552. doi: 10.1088/1674-0068/23/05/549-552

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

doi: 10.1088/1674-0068/23/05/549-552
Funds:  This work has been supported by the National Nat-ural Science Foundation of China (No.10874001), the Key Grant Project of Chinese Ministry of Education (No.208057) and the Natural Science Foundation of An-hui province (No.070416236).
  • Received Date: 2010-04-13
  • 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.

     

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