【摘 要】
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The structures,harmonic/anharmonic vibrational frequencies,stabilities and bondings of HOXeX/HXeOX(X = F,Cl,Br,and I)were investigated.Both HXeOX/HOXeX were
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The structures,harmonic/anharmonic vibrational frequencies,stabilities and bondings of HOXeX/HXeOX(X = F,Cl,Br,and I)were investigated.Both HXeOX/HOXeX were confirmed to be stable,and HOXeX is more stable thermodynamically than corresponding HXeOX.The two-body decomposition reactions of them are exothermic,while the three-body ones are endothermic.However,both of them are stabilized kinetically with respect to the two-/three-body decomposition reactions by enough highly energy barriers.The three-body reactions are predicted to be the mainly decomposition channels because of the lower energy barriers of TS2.The VSCF analysis shows that the H-Xe(HXeOX)and O-H(HOXeX)stretching modes are highly anharmonic and are very likely to be observed experimentally.The nature of the bondings in HXeOX/HOXeX were analyzed by QTAIM,LMO-EDA and L(o)wdin/NPA population methods,and found that the electrostatic interaction is the main driving force for the formation of ionic(HXe)+(OX)-or(HO)+(XeX)-.
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