Fluorescence emission of excited hydrogen atoms after core excitation of water vapor

The Balmer emission from atomic hydrogen has been recorded across the resonances at the oxygen K edge of the water molecule using synchrotron radiation excitation. The emission is observed to be strongest at excitations to Rydberg resonances. The observations are interpreted using a qualitative model for the dynamics of the core-to-Rydberg excited molecule. The model links the quantum state of the core-excited water molecule via resonant Auger decay and subsequent dissociation to the state of the fluorescing hydrogen atom.     

Influence of organic capping layers on the performance of transparent organic light-emitting diodes

We investigate a set of transparent organic LEDs (TOLEDs) with different organic capping layer (OC) thicknesses to understand the capping layer effect. We find that thickness variation of the OC strongly influences the emission properties of TOLEDs and exhibits different trends for top or bottom emission. The external quantum efficiency for the top side can be enhanced by a factor of 63%, but that of the bottom side only by 4% compared to a reference device without an OC. Additionally, we demonstrate that the introduction of the OC is an effective method to control the bottom-to-top emission ratio within a measured range from 2.87 to 6.05.     

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

In this paper, various implementations of the analytic Hartree–Fock and hybrid density functional energy second derivatives are studied. An approximation-free four-centre implementation is presented, and its accuracy is rigorously analysed in terms of self-consistent field (SCF), coupled-perturbed SCF (CP-SCF) convergence and prescreening criteria. The CP-SCF residual norm convergence threshold turns out to be the most important of these. Final choices of convergence thresholds are made such that an accuracy of the vibrational frequencies of better than 5 cm^?1 compared to the numerical noise-free results is obtained, even for the highly sensitive low frequencies (<100–200 cm^?1). The effects of the choice of numerical grid for density functional exchange–correlation integrations are studied and various weight derivative schemes are analysed in detail. In the second step of the work, approximations are introduced in order to speed up the computation without compromising its accuracy. To this end, the accuracy and efficiency of the resolution of identity approximation for the Coulomb terms and the semi-numerical chain of spheres approximation to the exchange terms are carefully analysed. It is shown that the largest performance improvements are realised if either Hartree–Fock exchange is absent (pure density functionals) and otherwise, if the exchange terms in the CP-SCF step of the calculation are approximated by the COSX method in conjunction with a small integration grid. Default values for all the involved truncation parameters are suggested. For vancomycine (176 atoms and 3593 basis functions), the RIJCOSX Hessian calculation with the B3LYP functional and the def2-TZVP basis set takes ～3 days using 16 Intel® Xeon® 2.60GHz processors with the COSX algorithm having a net parallelisation scaling of 11.9 which is at least ～20 times faster than the calculation without the RIJCOSX approximation.     

Mass of the Bc meson in three-flavor lattice QCD

We use lattice QCD to predict the mass of the Bc meson. We use the MILC Collaboration's ensembles of lattice gauge fields, which have a quark sea with two flavors much lighter than a third. Our final result is mBc = 6304+/-12(+18)(-0) MeV. The first error bar is a sum in quadrature of statistical and systematic uncertainties, and the second is an estimate of heavy-quark discretization effects.     

Unusual thermal diffusion in polymer solutions

Thermal diffusion forced Rayleigh scattering results on thermal diffusion of poly(ethylene oxide) (PEO) in ethanol/water mixtures are presented. In water-rich solvent mixtures, PEO is found to migrate towards regions of lower temperature. This is typical for polymer solutions and corresponds to a positive Soret coefficient of PEO. In solvent mixtures with low water content, however, the polymer is found to migrate towards higher temperatures, corresponding to a negative Soret coefficient of PEO in ethanol-rich solutions. To our knowledge, this is the first observed sign change of the Soret coefficient of a polymer in solution. We also present a simple lattice model for the polymer solvent system and calculate Soret coefficients with statistical mechanics methods. The calculated values agree qualitatively with the experimental results.     

Experimental and theoretical analysis of bias ionization by?α-particles in a nitrogen laser

Nitrogen laser performance with TE configuration and wedge electrodes is analyzed with background ionization in the laser discharge channel by α particles at a low exposition rate. With the bias ionization, the laser power presents two peaks as a function of gas pressure, with one at the normal low pressure, without bias ionization, and the other at high pressure generated by bias ionization. A simple theoretical model has been developed in a trial to understand this behavior. This model was first tested in later results for a TE configuration nitrogen laser, with flat electrodes, without and with bias ionization. It has been observed that due to the competition between electrode shielding by positively charged α particles and bulk ionization by impact, the laser energy is suppressed with pressure below 50 Torr and enhanced above it.     

Constraining spacetime torsion with LAGEOS

We compute the corrections to the orbital Lense-Thirring effect (or frame-dragging) in the presence of spacetime torsion. We analyze the motion of a test body in the gravitational field of a rotating axisymmetric massive body, using the parametrized framework of Mao, Tegmark, Guth and Cabi. In the cases of autoparallel and extremal trajectories, we derive the specific approximate expression of the corresponding system of ordinary differential equations, which are then solved with methods of Celestial Mechanics. We calculate the secular variations of the longitudes of the node and of the pericenter. We also show how the LAser GEOdynamics Satellites (LAGEOS) can be used to constrain torsion parameters. We report the experimental constraints obtained using both the nodes and perigee measurements of the orbital Lense-Thirring effect. This makes LAGEOS and Gravity Probe B complementary frame-dragging and torsion experiments, since they constrain three different combinations of torsion parameters.