Hydrogen bond vibrations of hydrogen-disordered ice

database, nuove specie, discrediti,
ridefinizioni, classificazioni, ecc.
Rispondi
Avatar utente
Marco E. Ciriotti
Messaggi: 28209
Iscritto il: ven 25 giu, 2004 11:31
Località: via San Pietro, 55 I-10073 Devesi/Cirié TO - Italy
Contatta:

Hydrogen bond vibrations of hydrogen-disordered ice

Messaggio da Marco E. Ciriotti » mar 15 giu, 2021 16:48

Referenza:
▪ Yu, Xu-H., Qin, X.-L., Dong, X.-T., Cao, J.-W., Zhu, Xu-L., Wang, H.-C., Sun, Y.-Ju, Xu, Zi-X., Zhang, P. (2021): Studies of Hydrogen Bond Vibrations of Hydrogen-Disordered Ice Ic. Crystals, 11, 668.

Abstract:
The hydrogen-disordered structure of ice, Ic, makes it difficult to analyze the vibrational normal modes in the far-infrared region (i.e., the molecular translation band). To clarify the origin of the energy-splitting of hydrogen bond vibrations in this area, a 64-molecule supercell was constructed and calculated using first-principles density functional theory. The results were in good agreement with inelastic neutron scattering experiments and our previous study of a hydrogen-ordered ice Ic model. Assisted by analytic equations, we concluded that the origin of the two hydrogen bond peaks in real ice Ic is consistent with that of hydrogen-ordered ice Ic: the peaks originate from two kinds of normal mode vibration. We categorize the four peaks in the far-infrared region recorded from inelastic neutron scattering experiments as the acoustic peak, the superposition peak, the two-hydrogen bond peak and the four-hydrogen bond peak. We conclude that the existence of two intrinsic hydrogen bond vibration modes represents a general rule among the ice family, except ice X.
Marco E. Ciriotti

«Things are interesting only in so far as they relate themselves to other things»

Rispondi

Chi c’è in linea

Visitano il forum: Nessuno e 5 ospiti