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

doi:10.1088/1674-1056/19/3/033302

中国物理B ›› 2010, Vol. 19 ›› Issue (3): 33302-033302.doi: 10.1088/1674-1056/19/3/033302

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

张云光, 李育德

School of Electronics and Information Engineering, Sichuan University, Chengdu 610065, China

收稿日期:2009-08-12 修回日期:2009-09-08 出版日期:2010-03-15 发布日期:2010-03-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No.~60278020).

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

Zhang Yun-Guang(张云光)^† and Li Yu-De(李育德)

School of Electronics and Information Engineering, Sichuan University, Chengdu 610065, China

Received:2009-08-12 Revised:2009-09-08 Online:2010-03-15 Published:2010-03-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No.~60278020).

摘要/Abstract

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 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.

Abstract: The molecular structures and the vibrational frequencies of uranium hexahalides UX₆ (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 UX₆ (x = F, Cl, Br, and I) are found to be approximately --0.3198, --0.3218, --0.3609 and --0.4415 eV, respectively.

Key words: molecular structure, vibrational frequencies, bond dissociation energy, spin--orbit coupling

中图分类号:

31.15.E-

33.20.Tp (Vibrational analysis) 31.30.J- (Relativistic and quantum electrodynamic (QED) effects in atoms, molecules, and ions) 33.15.Bh (General molecular conformation and symmetry; stereochemistry) 33.15.Fm (Bond strengths, dissociation energies)

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.

Zhang Yun-Guang(张云光) and Li Yu-De(李育德). Relativistic density functional investigation of UX₆ (X = F, Cl, Br and I)[J]. Chin. Phys. B, 2010, 19(3): 33302-033302.

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

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

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