Three-dimensional Potential Energy Surface and Bound States of the Ar2-Ne Complex
- Received Date: 2010-04-13
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.
|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|