計算化学による振動スペクトルの予測 : 気相ジクロロメタン分子CH_2Cl_2, CHDCl_2, CD_2Cl_2の振動数と赤外強度の非経験的分子軌道計算  [in Japanese] Prediction of Vibrational Spectra by Computational Chemistry : Ab initio Molecular Orbital Calculation of Vibrational Frequencies and Infrared Intensities of Gas Phase Dichloromethane Molecules CH_2Cl_2, CHDCl_2 and CD_2Cl_2  [in Japanese]

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Abstract

振動スペクトルの理論的解析法として非経験的分子軌道法がどの程度実測スペクトルを再現できるかを検証するために、GAUSSIAN94プログラムを用いて振動数と赤外強度を計算した。ジクロロメタンCH<SUB>2</SUB>Cl<SUB>2</SUB>、CHDCl<SUB>2</SUB>、CD<SUB>2</SUB>Cl<SUB>2</SUB>について基底関数と計算法の多数の組み合わせを用いて気相分子の振動数と赤外強度を計算し、実測値と比較した。その結果、計算値に対してscale factorを用いることにより、振動数と赤外強度の実測値を最もよく再現する基底関数と計算法の組み合わせを決定した。

Vibrational frequencies and infrared intensities of dichloromethane molecules CH<SUB>2</SUB>Cl<SUB>2</SUB>, CHDCl<SUB>2</SUB>, CD<SUB>2</SUB>Cl<SUB>2</SUB> in the gas phase have been calculated using the ab initio molecular orbital method with many combinations of basis set functions and electron correlation correction methods, and compared with experimental values. The dependence of calculated frequencies and intensities on basis set function and electron correlation correction method was made clear, and as a recommended combination of basis set function and electron correlation correction method, MP2/6-311G(3df, 3pd) was proposed and gave an average error of 0.93% for vibrational frequency calculation, and MP2/D95(3df, 3pd) was proposed to give an average error of 22.9% for infrared intensity calculation. However, there are numerous difficulties in the theoretical analysis of vibrational spectra when using computational chemistry methods.

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 1(2), 47-58, 2002-06-15

    Society of Computer Chemistry, Japan

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Codes

  • NII Article ID (NAID)
    10008725064
  • NII NACSIS-CAT ID (NCID)
    AA11657986
  • Text Lang
    JPN
  • Article Type
    ART
  • ISSN
    13471767
  • NDL Article ID
    6275606
  • NDL Source Classification
    ZP1(科学技術--化学・化学工業) // ZM13(科学技術--科学技術一般--データ処理・計算機)
  • NDL Call No.
    Z74-C857
  • Data Source
    CJP  NDL  J-STAGE 
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