Relativistic density functional investigation of UX6（X=F,Cl,Br and I）

The molecular structures and the vibrational frequencies of uranium hexahalides UX 6(X=F,Cl,Br and I) molecules are investigated by using local density approximation(LDA) and generalised gradient approximation(GGA) functions(BP,BLYP and RPBE) in combination with two different relativistic methods(scalar and scalar+spin-orbit relativistic effects).The calculated results show that the differences are trivial between scalar and scalar+spin-orbit relativistic methods.The vibrational frequencies are also compared with existing experimental values,and overall,the RPBE approach gives the smallest error.The bond dissociation energies(BDEs) of UX 6 are computed by using the RPBE function,thereby obtaining exact vibrational frequencies.In addition,the calculated magnitudes of the spin-orbit effect on the BDE of UX 6(X=F,Cl,Br,and I) are found to be approximately-0.3198,-0.3218,-0.3609 and-0.4415 eV,respectively.

Relativistic density functional investigation of UX6 (X= F, Cl, Br and I)

The molecular structures and the vibrational frequenciesof uranium hexahalides UX_{6 } (x=F, Cl, Br and I) moleculesare investigated by using local density approximation (LDA) andgeneralised gradient approximation (GGA) functions (BP, BLYP andRPBE) in combination with two different relativistic methods (scalarand scalar+spin--orbit relativistic effects). The calculated resultsshow that the differences are trivial between scalar andscalar+spin--orbit relativistic methods. The vibrational frequenciesare also compared with existing experimental values, and overall,the RPBE approach gives the smallest error. The bond dissociationenergies (BDEs) of UX₆ are computed by using the RPBEfunction, thereby obtaining exact vibrational frequencies. Inaddition, the calculated magnitudes of the spin--orbit effect on the BDEof UX_{6 } (x=F, Cl, Br, and I) are found to be approximately--0.3198, --0.3218, --0.3609 and --0.4415~eV, respectively.