Theoretical Study on Rotational Constants of CH3O/CD3O Induced by Geometrical Isotope Effect [Published online J. Comput. Chem. Jpn., 15, 199-202, by J-STAGE]

[Published online Journal of Computer Chemistry, Japan Vol.15, 199-202, by J-STAGE]
<Title:> Theoretical Study on Rotational Constants of CH₃O/CD₃O Induced by Geometrical Isotope Effect
<Author(s):> Takayoshi ISHIMOTO, Masaaki BABA, Umpei NAGASHIMA, Naofumi NAKAYAMA, Michihisa KOYAMA
<Corresponding author E-Mill:> ishimoto(at)ifrc.kyushu-u.ac.jp
<Abstract:> We analyzed the rotational constants of CH₃O and CD₃O by using the multi-component molecular orbital method, which takes into account the quantum effect of proton and deuteron directly. We clearly observed the difference in C H and C-D bond lengths due to the anharmonicity of the potential. The rotational constants of CH₃O and CD₃O based on the optimized structures including H/D geometrical isotope effect showed good agreement with the experimental value. We found that the geometrical changes induced by the H/D isotope effect influence the spectroscopic properties, such as rotational constants.
<Keywords:> Rotational constants, Quantum effect, H/D isotope effect, High-resolution spectroscopy
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/5/15_2016-0024/_article/-char/ja/