Ab Initio Studies of Lithium Bonded Complexes with H2O Molecule

摘要

Lithium bonded complexes with H2O molecule were investigated theoretically by varying the substituent of lithium compound as follows; LiH, LiLi, LiCH3, LiNH2, LiOH, LiF, and LiCl. Some hydrogen bonded complexes with H2O molecule were also investigated to be compared with lithium bonded analogues. Electron correlation effect on the structures and energies of lithium bond was also investigated through MP2 and MP4 corrections. Unlike hydrogen bond with H2O molecule, lithium bonded complexes with H2O molecule were found to be interacting linearly with H2O molecule. Electron correlation effect was very small for lithium bonded complexes. The lithium bond energies were found to be less affected by the choice of substituent of lithium compound.