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在用非迭代的三重激发项来校正CCSD的CCSD(T)的理论水平下,采用aug cc pVQZ基函数对Ne NF的分子间势进行了系统的研究。结果表明:Ne-HF以线型结构存在。在极限基的情况下,复合物线型极小点结构Ne H F势阱深为80 77cm-1对应Ne原子到HF分子质心的距离R为0 320nm。相对于第一极小点,在R=0 309nm,Θ=180°处(势阱深为54 443cm-1)有一个第二极小点存在。最后讨论了不同的基函数和理论方法在研究此类弱束缚态复合物的分子间势时的可靠性及其对结果的影响。
In the theoretical level of CCSD (T) with non-iterative triplet excitation to correct CCSD, the molecular dynamics of NeNF was systematically investigated using the aug cc pVQZ basis function. The results show that Ne-HF exists as a linear structure. In the case of the limit radical, the complex linear minimum point structure Ne H F potential well depth of 80 77cm-1 corresponding to the distance from the Ne atom to the HF molecular centroid R is 0 320nm. Relative to the first minimum, there is a second minimum at R = 0 309 nm and at Θ = 180 ° (54 443 cm-1 in depth). Finally, we discuss the reliability of the different basis functions and theoretical methods in studying the intermolecular potential of such weakly bound compounds and their impact on the results.