Phonons from powder diffraction: a quantitative model-independent evaluation

We describe a model-independent approach for the extraction of detailed lattice dynamics information from neutron powder diffraction data, based on a statistical analysis of atomistic configurations generated using reverse Monte Carlo structural refinement. Phonon dispersion curves for MgO extracted in this way are shown to reproduce many of the important features found in those determined independently using neutron triple-axis spectroscopy. By means of molecular dynamics simulations, we quantify the extent to which the diffraction data are sensitive to lattice dynamics in this system.     

Systematic effects of carbon doping on the superconducting properties of Mg(B1-xCx)(2)

The upper critical field, H(c2), of Mg(B1-xCx)(2) has been measured in order to probe the maximum magnetic field range for superconductivity that can be attained by C doping. Carbon doped MgB2 filaments were prepared, and for carbon levels below 4% the transition temperatures are depressed by about 1 K/% C and H(c2)(T=0) rises by about 5 T/% C. This means that 3.8% C substitution will depress T(c) from 39.2 to 36.2 K and raise H(c2)(T=0) from 16.0 to 32.5 T. These rises in H(c2) are accompanied by a rise in resistivity at 40 K from about 0.5 to about 10 microOmega cm.     

Structural, magnetic and DFT studies of a hydroxide-bridged [Cr8] wheel

Structural, magnetic and theoretical studies of an octanuclear chromium(III) wheel are reported, containing hydroxide and pivalate bridges.     

Method for the rapid synthesis of highly functionalized 2-hydroxy-1-naphthoates. Syntheses of the naphthoic acid components of neocarzinostatin chromophore and N1999A2

We describe a four-step sequence for the synthesis of complex 2-hydroxy-1-naphthoic acids involving Z-selective olefination of benzaldehyde derivatives with a novel dioxolenone-containing phenyl phosphonate reagent, followed by dioxolenone cleavage with alkaline trifluoroethanol and oxidative cyclization (Mn(OAc)(3)) of the resultant trifluoroethyl beta-keto esters. [reaction: see text]     

Quantum Ergodicity of Boundary Values of Eigenfunctions

Suppose that ⁿ is a bounded, piecewise smooth domain. We prove that the boundary values (Cauchy data) of eigenfunctions of the Laplacian on with various boundary conditions are quantum ergodic if the classical billiard map on the ball bundle B^*() is ergodic. Our proof is based on the classical observation that the boundary values of an interior eigenfunction , =² is an eigenfunction of an operator F_h on the boundary of with h=^–1. In the case of the Neumann boundary condition, F_h is the boundary integral operator induced by the double layer potential. We show that F_h is a semiclassical Fourier integral operator quantizing the billiard map plus a small remainder; the quantum dynamics defined by F_h can be exploited on the boundary much as the quantum dynamics generated by the wave group were exploited in the interior of domains with corners and ergodic billiards in the work of Zelditch-Zworski (1996). Novelties include the facts that F_h is not unitary and (consequently) the boundary values are equidistributed by measures which are not invariant under and which depend on the boundary conditions. Ergodicity of boundary values of eigenfunctions on domains with ergodic billiards was conjectured by S. Ozawa (1993), and was almost simultaneously proved by Gerard-Leichtnam (1993) in the case of convex C^1,1 domains (with continuous tangent planes) and with Dirichlet boundary conditions. Our methods seem to be quite different. Motivation to study piecewise smooth domains comes from the fact that almost all known ergodic domains are of this form.The first author was partially supported by an Australian Research Council Fellowship.The second author was partially supported by NSF grant #DMS-0071358 and DMS-0302518.     

Measurement of ultraweak transitions in the visible region of molecular oxygen

A highly sensitive cavity-enhanced frequency modulation spectroscopy technique has been used to measure ultraweak transitions in molecular oxygen that had not previously been characterized. The self-broadened half-width and line intensity of the measured transitions are reported. We include 12 high J transitions in the band of ¹⁶O₂ (the so-called A band), 59 transitions in the hot band of ¹⁶O₂, and 17 high J transitions in the band of ¹⁶O¹⁸O. Our measurements of line positions of the ¹⁶O¹⁸O transitions are used to determine improved molecular constants for the excited state of ¹⁶O¹⁸O.