منابع مشابه
Diffuse scattering in Ih ice.
Single crystals of ice Ih, extracted from the subglacial Lake Vostok accretion ice layer (3621 m depth) were investigated by means of diffuse x-ray scattering and inelastic x-ray scattering. The diffuse scattering was identified as mainly inelastic and rationalized in the frame of ab initio calculations for the ordered ice XI approximant. Together with Monte-Carlo modelling, our data allowed re...
متن کاملRaman and IR Spectra of Ice Ih and Ice XI with an Assessment of DFT Methods.
IR and Raman spectroscopic technology can be directly used to identify the occurrence of ferroelectric ice XI in laboratory or extraterrestrial settings. The performance of 16 different DFT methods applied on the ice Ih, VIII, IX, and XI crystal phases are evaluated. Based on a selected DFT computational scheme, the IR and Raman spectra of ice Ih and XI are derived and compared. When comparing ...
متن کاملTwo-dimensional infrared spectroscopy of isotope-diluted ice Ih.
We present experimental 2D IR spectra of isotope diluted ice Ih (i.e., the OH stretch mode of HOD in D(2)O and the OD stretch mode of HOD in H(2)O) at T = 80 K. The main spectral features are the extremely broad 1-2 excited state transition, much broader than the corresponding 0-1 groundstate transition, as well as the presence of quantum beats. We do not observe any inhomogeneous broadening th...
متن کاملSimulations of proton order and disorder in ice Ih.
Computer simulations of ice Ih with different proton orientations are presented. Simulations of proton disordered ice are carried out using a Monte Carlo method which samples over proton degree of freedom, allowing for the calculation of the dielectric constant and for the examination of the degree of proton disorder. Simulations are also presented for two proton ordered structures of ice Ih, t...
متن کاملStructure and energetics of molecular point defects in ice Ih.
We present a first-principles study of the molecular vacancy and three distinct molecular interstitial structures in ice Ih. The results indicate that, due to its bonding to the surrounding hydrogen-bond network, the bond-center (Bc) configuration is the favored molecular interstitial in ice Ih. A comparison between the vacancy and the Bc interstitial suggests that the former is the predominant...
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ژورنال
عنوان ژورنال: Journal of Glaciology
سال: 1978
ISSN: 0022-1430,1727-5652
DOI: 10.1017/s0022143000033906