By Stuart A. Rice, Aaron R. Dinner
The Advances in Chemical Physics series—the leading edge of study in chemical physics
The Advances in Chemical Physics sequence offers the chemical physics and actual chemistry fields with a discussion board for serious, authoritative reviews of advances in each quarter of the self-discipline. packed with state-of-the-art examine stated in a cohesive demeanour no longer chanced on in other places within the literature, every one quantity of the Advances in Chemical Physics sequence bargains contributions from the world over popular chemists and serves because the excellent complement to any complicated graduate category dedicated to the examine of chemical physics.
This quantity explores:
Hydrogen Bond Topology and Proton Ordering in Ice and Water Clusters (Sherwin J. Singer and Chris Knight)
Molecular Inner-Shell Spectroscopy, Arpis process and Its functions (Eiji Shigemasa and Nobuhiro Kosugi)
Geometric optimum keep watch over of easy Quantum platforms: Geometric optimum keep an eye on conception (Dominique Sugny)
Density Matrix Equation for a Bathed Small process and its program to Molecular Magnets (D. A. Garanin)
A Fractional Langevin Equation method of Diffusion Magnetic Resonance Imaging (Jennie Cooke)
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Extra resources for Advances in Chemical Physics, Volume 147
6)–(9) can be assigned physical 2×2 interpretations, just as we discussed for I13 with relation to Bjerrum’s conjecture 2×2 measures the degree to which regarding cis and trans H-bonds. For example, I12 chains of H-bonds along the x or y directions align in the same direction. Because hydrogen-bond topology and proton ordering 21 of the constraints of the ice rules, this also measures the number of water molecules whose OH bonds are both parallel to the x or y directions. (Only graphs (c) and (f) contain such waters.
Those studies indicate that a second-order phase transition to an H-bond ordered phase of ice occurs at 237 K, which is signiﬁcantly larger than the observed transition temperature in KOH doped ice samples. Neutron diffraction spectra of Greenland ice samples, prepared under similar conditions, showed no distinct hydrogen-bond topology and proton ordering 31 differences when compared to the spectra of ice Ih, thus casting doubt onto the earlier Antarctic studies . Additional diffraction studies on Antarctic ice samples concur that it is unlikely to observe a proton-ordered arrangement under such conditions .
74] calculated the entire phase diagram of the TIP4P  and SPC/E  water models (with the exception of ice X, which these models are incapable of describing). Although the phase boundaries are shifted to lower temperature by roughly 40 K, the TIP4P model gave a particularly good account of the phase diagram and, although not nearly as successful, the phase diagram of the SPC/E model bore some resemblance to experiment. While current empirical potentials show some hope of reproducing the melting lines of the various ice phases and transitions between ice phases with different oxygen atom positions, these potentials do not capture the energetics of the H-bond hydrogen-bond topology and proton ordering 13 rearrangements, or predict the location of H-bond order–disorder transitions in the ices and the identity of the low-temperature phases.
Advances in Chemical Physics, Volume 147 by Stuart A. Rice, Aaron R. Dinner