| Relativistic density functional investigation of UX6（X=F,Cl,Br and I） |
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| 引用本文： | 张云光,李育德.Relativistic density functional investigation of UX6（X=F,Cl,Br and I）[J].中国物理 B,2010,19(3):33302-033302. |
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| 作者姓名： | 张云光 李育德 |
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| 作者单位： | School of Electronics and Information Engineering, Sichuan
University, Chengdu 610065, China;School of Electronics and Information Engineering, Sichuan
University, Chengdu 610065, China |
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| 基金项目： | Project supported by the National
Natural Science Foundation of China (Grant No.~60278020). |
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| 摘 要： | 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.
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| 关 键 词： | molecular structure vibrational frequencies bond dissociation energy spin-orbit coupling |
| 收稿时间： | 2009-08-12 |
| 修稿时间： | 9/8/2009 12:00:00 AM |
Relativistic density functional investigation of UX6 (X= F, Cl, Br and I) |
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| Zhang Yun-Guang and Li Yu-De.Relativistic density functional investigation of UX6 (X= F, Cl, Br and I)[J].Chinese Physics B,2010,19(3):33302-033302. |
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| Authors: | Zhang Yun-Guang and Li Yu-De |
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| Institution: | School of Electronics and Information Engineering, Sichuan
University, Chengdu 610065, China |
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| Abstract: | 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 UX6 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. |
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| Keywords: | molecular structure vibrational frequencies bond
dissociation energy spin--orbit coupling |
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