Relativistic density functional investigation of UX_6(X=F,Cl,Br and I)

• 作 者: 张云光 李育德
• 机 构: School of Electronics and Information Engineering,Sichuan University,
• 出 处: Chinese Physics B
• 发表日期: 2010年03期
• 关键词: vibrational relativistic scalar dissociation orbit trivial uranium exact thereby

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.

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 generalized 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. 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, thus obtaining the 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.