Molecular dynamics using internal coordinates. I. Infrared spectra of sulfur dioxide.

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概要

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• A simulation method of molecular dynamics using internal coordinates for polyatomic molecule is described. The method permits intramolecular interaction to be expressed in terms of the internal coordinate, and produces translation, rotation, and vibration of molecule. As the first application, infrared spectra of sulfur dioxide both at gas and liquid phases are simulated by the method with an aid of the techniques proposed by Berens and Wilson. The spectrum at gas phase exhibits the pure rotational band and the vibrational-rotational bands for fundamental modes. The ν<SUB>1</SUB> and ν<SUB>2</SUB> vibrations show <I>B</I>-type band shape, and the ν<SUB>3</SUB> mode shows <I>A</I>-type band shape, in accord with the experimental result and the selection rule for a prolate symmetrical top which may practically represent the molecule. At liquid phase, multiple peaks due to rotational structure disappeared, and single-peaked bands are simulated as expected. The method can be extended so as to describe more realistic intermolecular interactions than pairwise atom-atom potentials.

• 公益社団法人 日本化学会の論文

著者

• Ooi Tatsuo

  Institute For Chemical Research Kyoto University

• OOBATAKE Motohisa

  Institute for Chemical Research, Kyoto University

• Oobatake Motohisa

  Institute For Chemical Research Kyoto University

• Machida Katsunosuke

  Faculty of Pharmacy Kyoto University

• Hayashi Soichi

  Institute for Chemical Research, Kyoto University

• Machida Katsunosuke

  Faculty of Pharmaceutical Sciences, Kyoto University

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