Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Ab Initio Studies of Lithium Bonded Complexes with H$_2$O Molecule

  • Baik, Dae-Hyun (Department of Chemistry, Korea Advanced Institute of Science and Techonolgy) ;
  • Jhon, Mu-Shik (Department of Chemistry, Korea Advanced Institute of Science and Techonolgy)
  • Published : 1988.06.20
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Abstract

Lithium bonded complexes with $H_2O$ molecule were investigated theoretically by varying the substituent of lithium compound as follows; LiH, LiLi, $LiCH_3,\;LiNH_2$, LiOH, LiF, and LiCl. Some hydrogen bonded complexes with $H_2O$ 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 $H_2O$ molecule, lithium bonded complexes with $H_2O$ molecule were found to be interacting linearly with $H_2O$ 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.

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References

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