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Theoretical studies on the structures and isomerization of the LiSiF3 system

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Abstract

Various possible isomers of LiSiF3 system and isomerization between them have been studied at G2(MP2) level usingab initio calculations. The relative energies of four minimum points on the potential energy surface are-128.6,-194.3,-12.7 and-122.8 kJ/mol (taking the sum of the energies of LiF and SiF2 as zero). The structural energy of the four-membered ring that contains three F-Si-F-Li four-membered rings with C3v symmetry is the lowest. The highest potential barrier for the isomerization of the remaining three- or four-membered structure is 12.5 kJ/ mol.

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Authors and Affiliations

  1. College of Chemistry, Shandong University, 250100, Jinan, China

    Dacheng Feng, Qijun Lin & Shengyu Feng

  2. Institute of Theoretical Chemistry, Jilin University, 130026, Changchun, China

    Wencai Lü

Authors
  1. Dacheng Feng
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  2. Qijun Lin
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  3. Shengyu Feng
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  4. Wencai Lü
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Project supported by the National Natural Science Foundation of China (Grant No. 29673026).

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Feng, D., Lin, Q., Feng, S. et al. Theoretical studies on the structures and isomerization of the LiSiF3 system. Sc. China Ser. B-Chem. 42, 419–424 (1999). https://doi.org/10.1007/BF02873971

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  • DOI: https://doi.org/10.1007/BF02873971

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