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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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).

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.

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

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