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

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

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.

Keywords: molecular structure vibrational frequencies bond dissociation energy spin--orbit coupling

Received: 12 August 2009
Revised: 08 September 2009
Accepted manuscript online:

PACS:	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)

Fund: Project supported by the National Natural Science Foundation of China (Grant No.~60278020).

Cite this article:

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) 2010 Chin. Phys. B 19 033302

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

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