[Published online Journal of Computer Chemistry, Japan Vol.24, 39-45, by J-STAGE]
<Title:> 直線分子の計算分子分光学: パラダイムシフトへの挑戦
<Author(s):> 平野 恒夫, 長嶋 雲兵, 馬場 正昭
<Corresponding author E-Mill:> hirano(at)nccsk.com
<Abstract:> [Abstract] In conventional molecular spectroscopy, the viewpoint of how Nature (the world of Schr dinger equation) is observed has been lacking. We have asserted a new paradigm: In Nature the vibrationally averaged structure of a linear molecule is linear, but on observation, it is recognized as being bent. This new paradigm is substantiated by 1) the theoretically-derived expectation value for the deviation-angle from linearity, and the r0 structure derived from the experimental rotational constant B0,eff, 2) the non-zero b-axis component of dipole moment, 3) the elucidation of the so-called shrinkage effect in electron diffraction, 4) the too-short C≡N bond lengths in FeNC, CoCN, and NiCN, 5) the unusual relation r0,eff < re for some linear molecules showing large amplitude bending motion, and 6) the vibrationally averaged structure of benzene (explanation of the unexpected relation r0,eff(C H) r0,eff(C D) and prediction of the planar but non-flat r0 structure). Hence, a paradigm shift is requested.
<Keywords:>
<URL:> https://www.jstage.jst.go.jp/article/jccj/24/2/24_2021-0049/_article/-char/ja/
<Title:> 直線分子の計算分子分光学: パラダイムシフトへの挑戦
<Author(s):> 平野 恒夫, 長嶋 雲兵, 馬場 正昭
<Corresponding author E-Mill:> hirano(at)nccsk.com
<Abstract:> [Abstract] In conventional molecular spectroscopy, the viewpoint of how Nature (the world of Schr dinger equation) is observed has been lacking. We have asserted a new paradigm: In Nature the vibrationally averaged structure of a linear molecule is linear, but on observation, it is recognized as being bent. This new paradigm is substantiated by 1) the theoretically-derived expectation value for the deviation-angle from linearity, and the r0 structure derived from the experimental rotational constant B0,eff, 2) the non-zero b-axis component of dipole moment, 3) the elucidation of the so-called shrinkage effect in electron diffraction, 4) the too-short C≡N bond lengths in FeNC, CoCN, and NiCN, 5) the unusual relation r0,eff < re for some linear molecules showing large amplitude bending motion, and 6) the vibrationally averaged structure of benzene (explanation of the unexpected relation r0,eff(C H) r0,eff(C D) and prediction of the planar but non-flat r0 structure). Hence, a paradigm shift is requested.
<Keywords:>
<URL:> https://www.jstage.jst.go.jp/article/jccj/24/2/24_2021-0049/_article/-char/ja/
