ハロゲン化水素の水素結合とその圧力依存性 [in Japanese] Hydrogen Bonding of Hydrogen Halides and Its Pressure Dependence [in Japanese]
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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.
- The Review of High Pressure Science and Technology
The Review of High Pressure Science and Technology 10(1), 26-32, 2000-02-20
The Japan Society of High Pressure Science and Technology