Symmetrized local mode analysis of CH2 stretching mode in 1,1-dichloroethylene.
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概要
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A symmetrized local mode (SLM) model based on the two dimensional Morse oscillator was developed and applied to the analysis of the spectrum of the CH stretching modes in 1,1-dichloroethylene in the range of 3000–17000 cm<SUP>−1</SUP>. More than twelve absorption peaks were assigned in terms of the mixed SLM states. The calculated frequencies with finally determined parameters: ω<SUB>e</SUB>=3191.6 cm<SUP>−1</SUP>, ω<SUB>e</SUB>χ<SUB>e</SUB>=57.63 cm<SUP>−1</SUP>, and <I>f</I><SUB>12</SUB>=2170 cm<SUP>−1</SUP> agreed well with the observed ones. The kinetic coupling was found to be more responsible for the mixings between SLM states than the potential coupling. The observed intensity data were analyzed by the use of the obtained mixing coefficients and the two dimensional dipole moment function parameters: <I>M</I><SUB>1</SUB>, <I>M</I><SUB>2</SUB>, <I>M</I><SUB>12</SUB>, and θ. The finally determined dipole moment function parameters were: <I>M</I><SUB>1</SUB>=−0.290 D Å<SUP>−1</SUP>, <I>M</I><SUB>2</SUB>=−0.875 D Å<SUP>−2</SUP>, <I>M</I><SUB>12</SUB>=−0.386 D Å<SUP>−2</SUP>, and θ=38.4°. Careful examination of the influence of <I>M</I><SUB>12</SUB> upon the integrated intensities clarified the validity of the one dimensional intensity analysis of our preceding work. An SLM representation was confirmed to be useful for the systematic analysis of the CH stretching spectrum through the fundamental and the high <I>v</I> local mode bands which include highly structured low <I>v</I> summation bands. An SLM representation was also found to be convenient for making a simple correlation between local mode and normal mode pictures.
- 公益社団法人 日本化学会の論文
著者
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TAMAGAKE Keietsu
Faculty of Pharmaceutical Sciences, Okayama University
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Fujiyama Tsunetake
Institute for Molecular Science
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Hyodo Shi-aki
Department of Chemistry, Faculty of Science, Tokyo Metropolitan University
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