Advances in Chemical Physics, Volume 147 by Stuart A. Rice, Aaron R. Dinner

By Stuart A. Rice, Aaron R. Dinner

The Advances in Chemical Physics series—the leading edge of analysis in chemical physics

The Advances in Chemical Physics sequence presents the chemical physics and actual chemistry fields with a discussion board for serious, authoritative reviews of advances in each zone of the self-discipline. packed with state of the art learn said in a cohesive demeanour no longer discovered somewhere else 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 ideal complement to any complex 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 strategy and Its functions (Eiji Shigemasa and Nobuhiro Kosugi)

  • Geometric optimum keep an eye on of straightforward Quantum structures: Geometric optimum keep watch over conception (Dominique Sugny)

  • Density Matrix Equation for a Bathed Small procedure and its software 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

Example text

The calculated ice VII/VIII boundary exhibits a strong variation with pressure, while the experimental ice VII/VIII boundary is almost pressure-independent over a wide range of pressure between 2 and 10 GPa. Vega et al. [66] found that the SPC/E [76], TIP4P [75], and TIP5P [81] models transform at low temperature from ice Ih into the antiferroelectric structure of Pna21 space group symmetry first proposed for H-bond ordered ice by Davidson and Morokuma [82], not the experimental ice XI structure.

In our experience, applying this expression to water clusters and ice, truncating the 22 sherwin j. singer and chris knight expression at second order and only using second-order invariants for which bonds rs are either neighbors or next nearest neighbors has been sufficient to provide acceptable accuracy. This provides a very compact expression linking the energy to the H-bond topology. It is important to emphasize that Eq. (11), although written for the energy, is applicable to any scalar physical quantity.

More recently, “soft-landing” experiments by Cowin et al. [44] indicate that hydronium ions are in fact immobile at all temperatures below 190 K. If hydroxide is as immobile as excess protons at low temperature, then the basis for the catalytic role of hydroxide would be thrown in doubt. Recent dielectric and calorimetric experiments [119] indicate that the alkali hydroxide dopants polarize nearby water molecules to promote orientational ordering at low temperatures that may explain the observed weak concentration dependence on the amount of transformation achieved.

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