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 excitatio...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.展开更多
文摘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.
