Molecular Orbital Energy Level Diagrams of HeH+

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  • SAGAN Amih
    NanoSystem Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
  • NAGAOKA Shin-ich
    Department of Chemistry, Faculty of Science, Ehime University, 2-5 Bunkyo, Matsuyama, Ehime 790-8577, Japan
  • TERAMAE Hiroyuki
    Department of Chemistry, Faculty of Science, Josai University, 1-1 Keyakidai, Sakado, Saitama 350-0295, Japan
  • NAGASHIMA Umpei
    NanoSystem Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

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Other Title
  • ＨｅＨ｀＋´の分子軌道エネルギー準位図
  • HeH+の分子軌道エネルギー準位図
  • HeH ⁺ ノ ブンシ キドウ エネルギー ジュンイズ

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Description

HeH+ is the simplest heteronuclear diatomic molecule. Two molecular orbital energy level maps of HeH+ are shown in this note by using HF/6-311++G**. One is a covalent bond type map shown as He+ + H →HeH+. Another is a coordinate bond type map shown as He + H+→HeH+. The latter is stable. In the covalent bond type map, the orbital energy of HeH+ 1σ (-1.6288a.u.) is lower than that of H 1s (-0.4998a.u.) but higher than that of He+ 1s (-1.9983a.u.) because of destabilizing by electron repulsion. In the coordinate bond type map, the orbital energy of HeH+ 1σis lower than those of both H+ 1s (-0.4998a.u.) and He 1s (-0.9176a.u.) because of stabilization thanks to decreasing of the electron repulsion in He 1s.

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