ハロゲン化水素の水素結合とその圧力依存性 Hydrogen Bonding of Hydrogen Halides and Its Pressure Dependence

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抄録

The nature and stability of the disordered phase I and the ordered phase III of solid hydrogen bromide under pressure were investigated using the ab initio molecular dynamics method. A detailed study of the response to pressure of the orientational distribution and the orientational and vibrational dynamics in disordered phase showed that phase I can be described as a rotator phase with fluctuating hydrogen bonds up to pressures well over 10 GPa. We predict that the disorder at higher densities leads to cooperative proton-transfer dynamics. The pressure dependence of stretching modes in phase I and lattice modes in phase III was also investigated and compared well with experimental data.

収録刊行物

  • 高圧力の科学と技術 = The Review of high pressure science and technology  

    高圧力の科学と技術 = The Review of high pressure science and technology 10(1), 26-32, 2000-02-20 

    The Japan Society of High Pressure Science and Technology

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各種コード

  • NII論文ID(NAID)
    10004668489
  • NII書誌ID(NCID)
    AN10452913
  • 本文言語コード
    JPN
  • 資料種別
    ART
  • ISSN
    0917639X
  • NDL 記事登録ID
    5285214
  • NDL 雑誌分類
    ZP1(科学技術--化学・化学工業)
  • NDL 請求記号
    Z17-1589
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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