Hydrogen Elimination and Solid-State Reaction in Hydrogen-Bonded Systems under Pressure: The Case of HBr

Journal of Physical Chemistry B

Volumn 104, Issue 49, 2000, Pages 11801-11804

  Ikeda, Takashi ^a   Sprik, Michiel ^b   Terakura, Kiyoyuki ^c   Parrinello, Michele ^d  

^a JRCAT   (Japan)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c NATL INST FOR ADV INTERDISC RES   (Japan)

^d MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0141445586     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002534s     Document Type: Article

References (30)

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25. The reason for adopting the system with four H-atom deficiencies for the simulations of decompression process is that at least four H atoms should be removed to create two bare Br atoms at high pressures, where each hydrogen atom is shared with two neighboring Br atoms.
26. The pV term does not include a contribution from escaped hydrogens because we assume that eliminated hydrogens are evaporated from the sample. However, if hydrogens do not escape from the sample, hydrogen molecules are likely to react to form hydrides with just gasket metal, as is known to occur in high-pressure experiments of solid hydrogen unless a proper gasket metal is used [Mao, H. K.; Hemley, R. J. Rev. Mod. Phys. 1994, 66, 671]. In this case, the critical pressure may be more or less increased from our estimation.
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29. The slow convergence of the stress tensor with the number of plane waves forced us to use a high-energy cutoff of 70 Ry. The time step of the MD simulations is 6.5 au (0.157 fs) with a fictitious electron mass of 1000 au.
30. 2 formation more efficiently at high pressure. At low pressure, the quantum effects are known to be minor [Vesel, J. E.; Torrie, B. H. Can. J. Phys. 1977, 55, 592], Anyway, our calculations were done at room temperature, where shallow potentials are, in fact, least affected by zero-point motion.