Theoretical studies on the structures and isomerization of the LiSiF3 system

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 C_3v symmetry is the lowest. The highest potential barrier for the isomerization of the remaining three- or four-membered structure is 12.5 kJ/ mol. Project supported by the National Natural Science Foundation of China (Grant No. 29673026).