Ne—Na2分子基态势能面的从头算及分析拟合

采用aug-cc-pVQZ（弥散函数的基组）/Na、aug-cc-pVDZ（弥散函数的基组）/Ne以及中点键函数的大基组，使用单、双迭代并包含三重激发微扰校正的耦合簇CCSD(T)理论方法，计算了NeNa2基态146个基态单点能.通过拟合96个参数，给出了NeNa2三原子分子体系的基态分子势能函数的解析表达式，并分析了其基态二维势能面的特性，在此基础上绘出了NeNa2三原子分子体系的三维势能曲线．计算结果表明，NeNa2基态势能面存在2个较浅的势阱，对应于=80，R_NeNa=33a0处，势阱的阱深约为-675010-1cm-1和线型结构=0，R_NeNa=10a0处，势阱深度约为-234110-3cm-1．此三原子分子体系的势能面呈现出弱的角度各向异性．

Ab initio Calculation and Analytic Fits on the Potential Energy Surface for Ne—Na2 Complex

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=33a0 with well depth -675010-1cm-1. The linear configuration with well depth -234110-3cm-1 is at =0，R_NeNa=10a0. The whole potential energy surface exhibits weak anisotropy．