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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (7): 73301-073301.doi: 10.1088/1674-1056/21/7/073301

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

张云光, 查新未

School of Science, Xi'an Institute of Posts and Telecommunications, Xi'an 710121, China

收稿日期:2011-11-14 修回日期:2011-12-02 出版日期:2012-06-01 发布日期:2012-06-01
基金资助:
Project supported by the Natural Science Foundation of Shaanxi Province, China (Grant No. 2009JM1007).

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

Zhang Yun-Guang(张云光)^† and Zha Xin-Wei(查新未)

School of Science, Xi'an Institute of Posts and Telecommunications, Xi'an 710121, China

Received:2011-11-14 Revised:2011-12-02 Online:2012-06-01 Published:2012-06-01
Contact: Zhang Yun-Guang E-mail:Zhangyunguang2008@yahoo.cn
Supported by:
Project supported by the Natural Science Foundation of Shaanxi Province, China (Grant No. 2009JM1007).

摘要/Abstract

摘要： 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.

关键词: molecular structure, vibrational frequency, infrared intensity, isotopic shift

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.

Key words: molecular structure, vibrational frequency, infrared intensity, isotopic shift

中图分类号: (Bond strengths, dissociation energies)

33.15.Fm

33.20.Tp (Vibrational analysis)

张云光, 查新未 . Calculations of the vibrational frequency and isotopic shift of UF₆ and U₂F₆[J]. 中国物理B, 2012, 21(7): 73301-073301.

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[J]. Chin. Phys. B, 2012, 21(7): 73301-073301.

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

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

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