Theoretical study on molecular properties of SbX'(X = F and CI,n = 1-5)and SbX_n~-(X = F and CI,n = 1-6)including spin-orbit coupling

摘要

High-level ab initio and density functional theory(DFT)calculations were performed to calculate the molecular properties of SbXn(X = F and CI,n = 1-5)and SbX_n~-(X = F and CI,n = 1-6),such as molecular structure,vibrational frequency,electron affinity(EA),and bond dissociation energy(BDE).The spin-orbit(SO)effect on the molecular properties was investigated using the SODFT method.The bond lengths optimized by the coupled-cluster singles and doubles with perturbative triples method are in good agreement with the experimental values.The calculated vibrational frequencies agreed reasonably well with the available experimental values except for those of SbX_n~-(X = F and CI)because the polar solvent affected the experimental results.SbX3 and SbX_4~-(X = F and CI),whose Sb oxidation states are +3,exhibit substantial EAs and BDEs,respectively.The SO effect on SbX~ and SbX_2~-(X = F and CI)was considerable.