Group-theoretical investigation of the tunneling splitting patterns of enolic acetylacetone

Extensive experimental and theoretical studies for enolic acetylacetone have been presented in the literature, but studies of the tunneling splitting patterns are still lacking. In this work we adopt the C_s symmetry equilibrium structure and apply a group-theoretical formalism to study the tunneling splitting pattern of the ground vibrational level of enolic acetylacetone. Enolic acetylacetone has three large-amplitude motions, one intramolecular hydrogen transfer and two methyl torsions. Therefore, the C_s structure of enolic acetylacetone has 18 (3 × 3 × 2) equivalent equilibrium molecular frameworks, nine (3 × 3) of them are from the two methyl torsions, and two are from the intramolecular hydrogen transfer. Tunneling motions among the 18 equivalent molecular frameworks split the ground vibrational level into eight sublevels: A₁, A₄, E₁, E₂, E₃, E₄, G(1) and G(2). In enolic acetylacetone the intramolecular hydrogen transfer induces a rearrangement of the CC, CO single and double bonds, and then triggers two additional 60° internal rotations, one in each of the two methyl groups attached to the hydrogen-bonded malonaldehyde ring. This interaction further complicates the tunneling splitting patterns and increases the difficulty of spectral analysis. In this work the influence of the intramolecular hydrogen transfer on the energy order of the eight sublevels is determined by a group-theoretical formalism.     

Performance improvement of electrochromic display devices employing micro-size precipitates of tungsten oxide

In this paper, we studied the effect of micro-size WO₃ precipitates on the electrochromic characteristics based on aging test. The electrochromic mechanism can be effectively investigated by a solid-state TaN/WO₃/ITO capacitor. The experimental results reveal that WO₃ electrochromic devices with optimized aging time of 4 days exhibit a higher optical contrast and longer retention time, which is mainly attributed to the formation of micro-size WO₃ precipitates during aging process. The performance improvement using micro-size WO₃ precipitates has the potential in future large-area window or energy efficient display applications.     

Coexistence of magnetism and superconductivity in the hole doped FeAs-based superconducting compound

The magnetic and superconducting properties of the Sm-doped FeAs-based superconducting compound were investigated under wide ranges of temperature and magnetic field. After the systematical magnetic ion substitution, the superconducting transition temperature decreases with increasing magnetic moment. The hysteresis loop of the La_0.87?xSm_xSr_0.13FeAsO sample shows a superconducting hysteresis and a paramagnetic background signal. The paramagnetic signal is mainly attributed to the Sm moments. The experiment demonstrates that the coexistence of magnetism and superconductivity in the hole doped FeAs-based superconducting compounds is possible. Unlike the electron doped FeAs-based superconducting compounds SmFeAsOF, the hole doped superconductivity is degraded by the substitution of La by Sm. The hole-doped and electron-doped sides are not symmetric.     

Wavenumber Measurements of CO(2) Transitions in 1.5-µm Atmospheric Window Using an External-Cavity Diode Laser

Using an external-cavity diode laser (ECDL) as the light source, we have observed the spectrum of CO(2) in the 1.5-μm atmospheric window including the (30(0)1)(I) <-- (00(0)0) and (31(1)1)(I) <-- (01(1)0)(I) bands. Good signal-to-noise ratio allowed us to lock the frequency of our ECDL to the absorption line centers. Wavenumber measurements of the transitions with accuracy about 6.6 x 10(-4) cm(-1) are made with the help of a precision wavemeter calibrated to the accurate C(2)H(2) frequency references in the 1.5-μm wavelength region. Molecular constants are obtained by making the least-squares fits of the measured transition wavenumbers. The rotational and centrifugal distortion constants are consistent with the previous results using high-resolution Fourier transform spectroscopy. However, the band centers are different with previous results by several thousandth reciprocal centimeters. Copyright 2001 Academic Press.     

WALL CONDUCTION EFFECT ON THE ONSET OF THERMAL INSTABILITY IN HORIZONTAL RECTANGULAR CHANNELS

The effect of peripheral thermal conduction in the bottom wall on the onset of thermal instability in the thermal entrance region of horizontal, rectangular, bottom-uniform-heated channels was studied by experiment and theoretical simulation. The predicted results of the onset of thermal instability for the cases of uniform peripheral wall heat flux are in agreement with the published experimental data, but the predicted results for the cases of uniform peripheral wall temperature exceed the previous data by about an order of magnitude. The present experimental data reconfirm the present predictions. The effect of increasing the peripheral wall conduction is shown to stabilize the flow.     

First-Principle Calculations of the Adsorption, Dissociation and Diffusion of Hydrogen on the Mg(0001) Surface

First-principle pseudopotential plane wave calculations and the Nudged Elastic Band method based on density functional theory (DFT) have been used in this article to study the dissociation of molecular hydrogen on a Mg(0001) surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate. First, the dissociation pathway of H2 and the relative barrier were investigated. It was shown that physical adsorption rather than chemisorption of molecular hydrogen was observed in the calculation of the dissociation process of molecular hydrogen. Also, the diffusion process of atomic hydrogen on Mg(0001) was presented. The surface effect, which affected the diffusion of hydrogen obviously, was observed. Finally, comparing the values of the activation energies for the steps of dissociation, diffusion, and desorption, our calculation further showed that the dissociation of H2 and the desorption of hydride were the rate-limiting steps.     

Observation of no significant surface enhancement of Raman scattering from benzoic acid molecules on mercury

There is controversy regarding the surface enhancement of Raman scattering due to liquid Hg, and the enhancement of benzoic acid molecules adsorbed on liquid Hg has been determined to be essentially zero. However, if the noise error bar is taken into account, the maximum enhancement is estimated to be less than 30. The same enhancement was observed when the temperature was reduced in solidifying liquid Hg.     

Direct measurement of decoherence for entanglement between a photon and stored atomic excitation

Violations of a Bell inequality are reported for an experiment where one of two entangled qubits is stored in a collective atomic memory for a user-defined time delay. The atomic qubit is found to preserve the violation of a Bell inequality for storage times up to 21 micros, 700 times longer than the duration of the excitation pulse that creates the entanglement. To address the question of the security of entanglement-based cryptography implemented with this system, an investigation of the Bell violation as a function of the cross correlation between the generated nonclassical fields is reported, with saturation of the violation close to the maximum value allowed by quantum mechanics.     

Boundary effects on granular shear flows of smooth disks

Summary We obtain boundary conditions for two-dimensional flows of identical, nearly elastic, circular disks that interact with a flat wall to which identical, evenly spaced half-disks have been attached. Expressions for the transfer of momentum and energy from the boundary to the flow are obtained by statistical averaging over all possible wall-flow disk collisions. We improve upon the expressions derived by Jenkins and Richman [1986] by employing in the averaging process a more elaborate velocity distribution function obtained through the method of moments. In addition we expand the distribution function about a point near the flat wall that guarantees positive slip velocities. With these boundary conditions, we analyze a two-dimensional shear flow driven by parallel bumpy boundaries. The constitutive theory employed includes both the effects of particle collisions and particle transport on the transfer of momentum and energy throughout the flow. We demonstrate how the resulting profiles of velocity, granular temperature, and solid fraction are affected by changes in the geometry of the boundary. We also predict how the induced stresses vary with the geometry of the boundary and the average solid fraction within the flow.

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Zusammenfassung Wir erhalten die Randbedingungen für die zweidimensionale Strömung identischer, beinahe elastischer, runder Scheiben, die sich in Wechselwirkung mit einer geraden Wand befinden, an der in gleichmäßigen Abständen Halbscheiben angebracht sind. Es werden Ausdrücke für die Übertragung von Impuls und Energie vom Rand auf den Strom aufgestellt, die durch den statisch errechneten Durchschnitt aller möglichen Scheibenkollisionen Wand-Strom erhalten werden. Wir verbessern die von Jenkins und Richman (1986) entwickelten Ausdrücke dadurch, daß bei der Berechnung der Mittelwerte eine erweiterte Geschwindigkeitsverteilung, die auf der Momentmethode beruht, einbezogen wurde. Außerdem entwickeln wir die Verteilungsfunktion an einem Punkt so nahe an der Wand, daß positive Gleitgeschwindigkeiten garantiert sind. Wir untersuchen eine zweidimensionale Scherströmung mit diesen Randbedingungen, die durch die parallelen unebenen Ränder getrieben wird. Die konstitutive Theorie, die wir anwenden, beinhaltet sowohl den Einfluß der Teilchenkollisionen als auch den des Teilchentransports auf die Übertragung von Impuls und Energie innerhalb der Strömung. Wir zeigen, wie die Profile der Geschwindigkeit, der Granu-lartemperatur und des Festkörperanteils, die sich ergeben, durch Veränderungen der Randgeometrie beeinflußt werden. Weiterhin können wir voraussagen, wie die erzeugten Spannungen sich mit der Randgeometrie und dem im Strom enthaltenen Festkörperanteil verändern.