Ab initio Calculation and Analytic Fits on the Potential Energy Surface for Ne—Na2 Complex
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摘要: 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=33a0处,势阱的阱深约为-675010-1cm-1和线型结构=0,R_NeNa=10a0处,势阱深度约为-234110-3cm-1.此三原子分子体系的势能面呈现出弱的角度各向异性.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.
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Keywords:
- Ne—Na2 /
- CCSD(T) /
- ground state of molecules /
- potential energy surface /
- ab initio calculation
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