Excitation and decay dynamics of 1s2s inner-shell double-vacancy states of neon atoms

The photo-excitation and Auger decay processes of inner-shell double vacancy states 1s2s2p^6（1,3^S）3s3p of neutral neon atoms have been studied theoretically. Multi-configuration Dirac-Fock （MCDF） calculations have been carried out, with electron correlation effects taken into consideration. The relaxation of core and excited orbitals and configuration interaction are found to be crucial to creating the double vacancy states by single photo-absorption. The predominant decay paths for the double vacancy states turn out to be of the LLM Auger decay to 1s 2s^22p^53s（3p）, KLL Auger decay to 1s^22s2p^43s3p, and KLM Auger decay to 1s^22p^63s（3p）. They lead to further Auger decay, creating the neon ions of multiple charge states. For both double and single vacancy states the spectator type of Auger process is dominated in all the Auger decay processes. Theoretical Anger electron spectra are presented for further investigations, experimental and theoretical.     

Electronic properties of the silver-silver chloride cluster interface

The objective of this study was to gain insight into the electronic structure of silver-silver chloride cluster composites and especially into the metal-semiconductor interface. For this purpose a theoretical study of (AgCl)(n) (n=4, 32, 108, 192, and 256), of Ag(m) (m=1-9, 30, 115, 276, and 409), and of the cluster composites Ag(115)-(AgCl)(192) and Ag(409)-(AgCl)(192) has been carried out. Density of levels (DOL), local density of levels (l-DOL), and projection of surface states, as well as projection of properties of individual atoms or groups of atoms obtained in molecular orbital calculations, are shown to be powerful tools for gaining deep insight into the properties of these large systems. The Ag(115)-(AgCl)(192) aggregate, consisting of a cubic Ag(115) cluster without corner atoms on top of a cubic (AgCl)(192) cluster, was found to be remarkably stable with a cluster-to-cluster distance of about 280 pm, and a geometry in which the number of bonding interactions between the silver atoms of Ag(115) and the chloride ions of (AgCl)(192) is at its maximum. A sharp jump in charge distribution occurs at the Ag(115)-(AgCl)(192) composite interface. The first AgCl slab picks up negative charge from the two adjacent silver slabs, so that in total the silver cluster is positively charged. In addition, the core of the silver cluster is positively charged with respect to its outermost layer. The main reason for the charge transfer from the silver cluster to the silver chloride is the newly formed MIGS (metal induced gap states) in the energy-gap range of the silver chloride and the MIdS (metal induced d states) in the d-orbital region. Their wave functions mix with orbitals of the silver cluster and with both the orbitals of the silver and the chloride ions of the silver chloride. The MIGS and the MIdS are of a quite localized nature. In them, nearest neighbor interactions dominate, with the exception of close-lying silver chloride surface states-which mix in to a large extent. We conclude that especially the MIGS not only influence the photochemical properties of silver chloride, but that their existence might be probed by appropriate spectroscopic measurements.     

A novel phenanthrenolide and C-benzyl dihydrochalcones from Uvaria puguensis

Two new natural products, the phenanthrenoid puguenolide (6-hydroxy-3-methoxy-4-oxapyren-5-one) and isoangoletin were isolated from the stem bark of the newly described Uvaria species, U. puguensis D.M. Johnson, together with the sesquiterpene guaiol and the usual C-benzyldihydrochalcones previously found in the genus Uvaria, viz. uvaretin, diuvaretin, chamuvaritin and a mixture of triuvaretin and isotriuvaretin. Structural elucidation was achieved through a combination of spectroscopic methods.     

The first synthetic receptor for the RGD sequence

[structure: see text] The combination of an optimized arginine receptor unit with a semirigid linker carrying a strategically placed primary ammonium group leads to the first synthetic RGD receptor. It binds to the free RGD peptide as well as to cyclo(RGDfV) in water with association constants around 1000 M(-1). RGD mimetics such as benzamidine 6 are not recognized, rendering the new host a prototype of a new class of receptors selective for the true RGD sequence in peptides.     

Method of Gaussian equivalent representation: a new technique for reducing the sign problem of functional integral methods

We report on the specific features of the sign problem in the classical auxiliary field methodology and the strategies employed for its alleviation. In particular, we focus on a new technique based on the method of Gaussian equivalent representation of Efimov and Nogovitsin [Physica (Amsterdam) 234A, 506 (1996)]] with which we could ameliorate the convergence properties significantly. We believe that this technique can also provide an interesting possibility to reduce the sign problem of other methods of computer simulation based on a functional integral approach.     

Nonlocal dynamics of spontaneous imbibition fronts

We have studied spontaneous imbibition fronts generated by capillary rise between two roughened glass plates, the separation d of which varied between 10 and 50 microm. Perfect agreement with Washburn's law was obtained. We have determined the roughness exponent chi of the fronts, and found chi=0.81+/-0.01 for small length scales. Above a certain crossover length xi, it reached chi=0.58+/-0.04, as predicted by the quenched noise Kardar-Parisi-Zhang equation. The crossover length is found to scale with the plate separation as sqrt[d], as predicted by recent models which properly include nonlocal dynamics effects on the front. We believe this to be the first clear identification of crossover from nonlocal to local dynamics.     

The influence of hyperoxia on regional cerebral blood flow (rCBF), regional cerebral blood volume (rCBV) and cerebral blood flow velocity in the middle cerebral artery (CBFVMCA) in human volunteers

Conflicting results reported on the effects of hyperoxia on cerebral hemodynamics have been attributed mainly to methodical and species differences. In the present study contrast-enhanced magnetic resonance imaging (MRI) perfusion measurement was used to analyze the influence of hyperoxia (fraction of inspired oxygen (FiO2) = 1.0) on regional cerebral blood flow (rCBF) and regional cerebral blood volume (rCBV) in awake, normoventilating volunteers (n = 19). Furthermore, the experiment was repeated in 20 volunteers for transcranial Doppler sonography (TCD) measurement of cerebral blood flow velocity in the middle cerebral artery (CBFV(MCA)). When compared to normoxia (FiO2 = 0.21), hyperoxia heterogeneously influenced rCBV (4.95 +/- 0.02 to 12.87 +/- 0.08 mL/100g (FiO2 = 0.21) vs. 4.50 +/- 0.02 to 13.09 +/- 0.09 mL/100g (FiO2 = 1.0). In contrast, hyperoxia diminished rCBF in all regions (68.08 +/- 0.38 to 199.58 +/- 1.58 mL/100g/min (FiO2 = 0.21) vs. 58.63 +/- 0.32 to 175.16 +/- 1.51 mL/100g/min (FiO2 = 1.0)) except in parietal and left frontal gray matter. CBFV(MCA) remained unchanged regardless of the inspired oxygen fraction (62 +/- 9 cm/s (FiO2 = 0.21) vs. 64 +/- 8 cm/s (FiO2 = 1.0)). Finding CBFV(MCA) unchanged during hyperoxia is consistent with the present study's unchanged rCBF in parietal and left frontal gray matter. In these fronto-parietal regions predominantly fed by the middle cerebral artery, the vasoconstrictor effect of oxygen was probably counteracted by increased perfusion of foci of neuronal activity controlling general behavior and arousal.     

Dynamical response of modulated Nd-doped kilometric fibre lasers

The response to pump-power modulation of Nd-doped fibre lasers with lengths in the kilometre range is reported. The timescales involved are close to those of subcritical regimes so that the transient relaxation oscillations are strongly damped. Furthermore, no competing effects (antiphase dynamics) occur between the two polarization eigenstates of the laser. Simple rate equations are shown to predict these behaviours. The experimental side of this study furnishes a definite demonstration of the importance of timescales in the dynamical properties of nonlinear and nonautonomous physical systems.