Abstract:
By using the aug-cc-pVQZ(Augmented versions of the preceding basis sets with added diffuse functions) /Na, aug-cc-pVDZ(Augmented versions of the preceding basis sets with added diffuse functions)/Ne and the bond functions (bf) basis sets, three-dimensional potential energy surfaces (PES) for the interaction of rigid Na2with Ne are calculated.The coupled cluster singles-and-doubles with noniterative inclusion of connected triple [CCSD (T)] level of theory are used.The 146 ab initio points on the PES are fitted to a 96-parameter. The results of the interaction energy calculations and the corresponding fits to analytical functions are presented.Contour plots also are given. The deeper potential well is =80,R_NeNa=33a0 with well depth -675010-1cm-1. The linear configuration with well depth -234110-3cm-1 is at =0,R_NeNa=10a0. The whole potential energy surface exhibits weak anisotropy.