Hydrogen Bonding. Hydrogen Bonding of Hydrogen Halides and Its Pressure Dependence.

• IKEDA Takashi

  National Institute for Advanced Interdisciplinary Research

• TERAKURA Kiyoyuki

  National Institute for Advanced Interdisciplinary Research

Bibliographic Information

Other Title

• 水素結合　　ハロゲン化水素の水素結合とその圧力依存性
• ハロゲンカ スイソ ノ スイソ ケツゴウ ト ソノ アツリョク イゾンセイ

Abstract

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.

Journal

• The Review of High Pressure Science and Technology

  The Review of High Pressure Science and Technology 10 (1), 26-32, 2000

  The Japan Society of High Pressure Science and Technology

Keywords

• hydrogen bromide
• hydrogen bond
• structural phase transition
• proton transfer
• molecular dynamics

Details

• CRID: 1390282679358441600
• NII Article ID: 10004668489
• NII Book ID: AN10452913
• DOI: 10.4131/jshpreview.10.26
• COI: 1:CAS:528:DC%2BD3cXis1aisLk%3D
• ISSN: 13481940
• ISSN: 0917639X
• ISSN: http://id.crossref.org/issn/0917639X
• NDL BIB ID: 5285214
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I5285214
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed