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   

  1. 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)   

  1. 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: 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 D3d symmetry of U2F6 is more stable than D3h. The optimized geometries, vibrational frequencies, and infrared intensities are also reported for U2F6 molecules in D3d 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 D3d symmetry of U2F6 is more stable than D3h. The optimized geometries, vibrational frequencies, and infrared intensities are also reported for U2F6 molecules in D3d 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)