Theoretical Study Of Rare Gas Complexes And Their Bonding Properties

Based on density functional theory(DFT)calculations,a series of rare gas complexes,namely YRg Y(Y=Be F₃,Al F₄,BO₂,Al O₂,NO₃,PO₃,VO₃,Cl O₄,Mn O₄,SO₃F,SO₂F₃,SOF₅,CO₃,SO₄;Rg=Ar,Kr,Xe),were theoretically studied.Herein,Y represents superhalogens or acidic functional groups.According to natural bond orbital(NBO)analysis,there is a large amount of charge transfer between the superhalogens or acidic functional groups and the middle rare gas atom,and the chemical bonds formed between them have large Wiberg bond index.Atom in molecule(AIM)analysis shows that there are partial covalent bonds between rare gas atoms,superhalogens and acidic functional groups.Electron localization function(ELF)values do confirm the characteristics of partial covalent bonds between Rg atoms and superhalogens.This is consistent with the results of AIM.The stability of the complexes was investigated through various possible dissociation paths.In most cases,they can form metastable complexes.In this work,the noble gas complexes of argon and krypton are also studied in parallel.The structure shows that they are not as stable as the rare gas complexes of xenon,which is consistent with the fact that the outermost electrons of argon and krypton atoms are more difficult to lose.