A Molecular Orbital Energy Level Diagram of LiH - Obtained by ab initio Hartree -Fock SCF-MO - Calculation -

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  • SAGAN Amih
    NanoSystem Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST)
  • NAGASHIMA Umpei
    NanoSystem Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST)
  • TERAMAE Hiroyuki
    Department of Chemistry, Faculty of Science, Josai University
  • NAGAOKA Shin-ichi
    Department of Chemistry, Faculty of Science, Ehime University

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Other Title
  • ＬｉＨの分子軌道エネルギー準位図
  • LiH ノ ブンシ キドウ エネルギー ジュンイズ
  • A Molecular Orbital Energy Level Diagram of LiH
  • - Obtained by <i>ab initio</i> Hartree -Fock SCF-MO - Calculation -

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The molecular orbital energy level diagram of LiH in conventional textbooks for quantum chemistry is incorrect from viewpoint of ab initio Hartree-Fock SCF-MO calculation, because the 2σlevel of LiH is drawn at a lower position than the 1s orbital of H. It means that the 1s electron of H is stabilized by forming LiH. We show an molecular orbital energy level diagram of LiH obtained by ab initio Hartree-Fock SCF-MO calculation with 6-311++G** basis set in this note. The 2σlevel of LiH is drawn at a higher position than the 1s of H in this diagram. The 1s electron of H is thus destabilized in LiH. Since the 2s electron of Li comes close to the H atom, the 1s electrons of H in 2σorbital are destabilized by electron repulsion.

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