Calculations of the vibrational frequency and isotopic shift of UF6 and U2F6

doi:10.1088/1674-1056/21/7/073301

Abstract Molecular structure, vibrational frequency and infrared intensity of UF₆ are investigated by using revised Perdew--Burke--Enzerhof function with triple-zeta polarized basis set. The calculation results are in good agreement with the experimental values and indicate the existence of stable U₂F₆ molecule with a multiply bonded U₂ unit. The calculation results also predict that the D_3d symmetry of U₂F₆ is more stable than D_3h. The optimized geometries, vibrational frequencies, and infrared intensities are also reported for U₂F₆ molecules in D_3d symmetry. In addition, the isotopic shift of vibrational frequencies of the two molecules under isotopic substitution of uranium atom are also investigated with the same method. The U₂F₆ molecule is predicted to be better than UF₆ for laser uranic isotope separation.

Keywords: molecular structure vibrational frequency infrared intensity isotopic shift

Received: 14 November 2011
Revised: 02 December 2011
Accepted manuscript online:

PACS:	33.15.Fm	(Bond strengths, dissociation energies)
	33.20.Tp	(Vibrational analysis)

Fund: Project supported by the Natural Science Foundation of Shaanxi Province, China (Grant No. 2009JM1007).

Corresponding Authors: Zhang Yun-Guang
E-mail: Zhangyunguang2008@yahoo.cn

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Zhang Yun-Guang(张云光) and Zha Xin-Wei(查新未) Calculations of the vibrational frequency and isotopic shift of UF₆ and U₂F₆ 2012 Chin. Phys. B 21 073301

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Calculations of the vibrational frequency and isotopic shift of UF6 and U2F6

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Calculations of the vibrational frequency and isotopic shift of UF₆ and U₂F₆