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分子形成中的相对论效应定义为ΔE_R=(E_R~M-E_N~M)-sum from A to(E_R~A-_N~A)。用相对论电荷迭代EHT程序ITEREX计算了惰性元素氟化物XeF_2,XeF_4,XeF_6,KrF_2和RnF_2的相对论效应,分别为-72.91,-160.34,-281.82,-25.44和-220.7 kJ·12mol~(-1)。惰性元素化合物的相对论效应都是负值,使分子趋于稳定。还计算了IF和CsF的相对论效应,分别是10.68和17.42kJ·mol~(-1),均为正值,使分子能量升高。证实了相对论效应在惰性元素化合物中的重要作用。
The relativistic effect in molecular formation is defined as ΔE_R = (E_R ~ M-E_N ~ M) -sum from A to (E_R ~ A-_N ~ A). The relativistic effects of XeF_2, XeF_4, XeF_6, KrF_2 and RnF_2 for the inert elements were calculated using the iterative EHT program ITEREX. They are -72.91, -160.34, -281.82, -25.44 and -220.7 kJ · 12 mol -1, respectively. . The relativistic effects of the inert element compounds are negative, making the molecules tend to be stable. The relativistic effects of IF and CsF were also calculated, which were 10.68 and 17.42 kJ · mol ~ (-1), both positive, which increased the molecular energy. Confirmed the important role of the relativistic effect in the inert element compounds.