Potential energy surfaces for HenNe+ ions: ab initio and diatomics-in-molecule results

The potential energy surface of He2Ne+ has been reinvestigated using a combination of ab initio and diatomics-in-molecule (DIM) calculations. In contrast to the reports of two recent studies the ion is found to have an asymmetric linear He-Ne-He structure, with no barrier to formation from the separated atoms on the ground-state surface. The He-Ne+ bond lengths at the potential minimum are 1.51 and 1.81 A, and the total bonding energy is 0.717 eV. Comparing the He2Ne+ energy to that of HeNe+, the bonding energy for the second helium atom is 0.06 eV, about 10% of that of the first He atom. The saddle point between the two equivalent minima is a symmetric structure, 0.0074 eV above the potential minimum. A symmetric geometry becomes the overall potential minimum if the 2s hole on the Ne is excluded from the reference states of a multireference configuration interaction calculation. A DIM potential was created for the HenNe+ family of ions. The DIM potential is consistent with the asymmetric He2Ne+ ion serving as a core; it predicts a slightly more asymmetric geometry than the ab initio results. Additional helium atoms form five-membered rings around the bonds of the core ion to fill the first shell and then add to the ends of the cluster. The asymmetric core ion and the highly compact structure help to account for the lack of apparent shell structure in the mass spectrometry of HenNe+ clusters. Finally, we recommend that the value De=0.63+/-0.04 eV be adopted for the ground state of HeNe+.     

Addition conjuguee d'equivalents d'acyles aux cyclohexen-2 ones et a la Δ1(9) octalone-2: Synthese de dicetones 1–4.

The synthesis of 3-acetylcyclohexanones $\text{11}$, $\text{12}$, $\text{13}$ has been realized by conjugate addition of lithiated cyanohydrin ether $\text{1a}$ to 2-cyclohexenones $\text{2}$, $\text{3}$, $\text{4}$ in THF-HMPA, even if 3-substituted. 3-benzoylcyclohexanones $\text{14}$, $\text{15}$, $\text{16}$ are obtained from $\text{1b}$ and $\text{2}$, $\text{3}$, $\text{4}$ in THF with excellent yields.     

Defect structures of ion-implanted α-tin

Single crystalline and polycrystalline -tin has been implanted at room temperature with 80-keV ions of radioactive^119m Sn,¹¹⁹Sb, and^119m Te. The radioactive nuclei decay to the Mössbauer level of¹¹⁹Sn. Mössbauer spectra of the emitted 24-keV radiation have been measured for different source temperatures by resonance counting techniques. Five individual lines in the spectra are characterized mainly by their isomer shifts and Debye temperatures. From these parameters the radiogenic¹¹⁹Sn atoms are concluded to be located in regular substitutional and interstitial lattice sites and in defect complexes. Simple models for the defects are proposed: A Sn-vacancy pair consists of Sn atoms on (nearly) substitutional sites with a dangling bond into an adjacent vacancy. In a complex oxygen-containing defect the Sn atoms have approximately a 5s ² configuration withp-bonds to two nearest neighbour atoms. Sn atoms, having an atomic 5s ² 5p ² configuration and large vibrational amplitudes, are concluded to be in non-bonding regular interstitial sites. For special implantation conditions minor fractions of SnO₂ molecules are formed in the bulk. The interstitial¹¹⁹Sn and the¹¹⁹Sn-vacancy pairs are proposed to represent elementary point defects in -tin. Conclusions are also drawn concerning the lattice location and the defects created in the implantation process of the implanted parent isotopes.     

Spatiotemporal and statistical symmetries

The notion of symmetries, either statistical or deterministic, can be useful for the characterization of complex systems and their bifurcations. In this paper, we investigate the connection between the (microscopic) spatiotemporal symmetries of a space-time functionu(x, t), on the one hand, and the (macroscopic) symmetries of statistical quantities such as the spatial (resp. temporal) two-point correlations and the spatial (resp. temporal) average, on the other hand. We show, how, under certain conditions, these symmetries are related to the symmetries of the orbits described byu(x, t) in the characteristic (phase) spaces. We also determine the largest group of spatiotemporal symmetries (in the sense introduced in our earlier work) satisfied by a given space-time functionu(x, t) and indicate how to extract the subgroups of point symmetries, namely those directly implemented on the space and time variables. Conversely, we determine all the functions invariant by a given space-time symmetry group. Finally, we illustrate all the previous points with specific examples.     

Diffraction errors in micromirror-array based wavefront generation

Using Laser-based Speckle-Interferometers, the shape of optically rough surfaces can be measured precisely and contactlessly from variable measuring distances even in regions of difficult access. This work is concerned with the integration of a micromirror array (MMA) into an electronic Speckle-Pattern-Interferometer. With the adaptive optics, it is intended to adapt the phasefront of a reference wave to critical surface areas of the measurement object. Yet, due to the topography of the MMA, diffraction effects occur which affect the phase and intensity of the generated wavefront. We demonstrate how these diffraction effects can be efficiently modelled by a Fraunhofer diffraction method. We compare the results of this model to theoretical data obtained by a numerical Fresnel diffraction model and to measurement data obtained from a measurement setup incorporating a multi mirror array.     

Formation of Fe i –B pairs in silicon at high temperatures

We report on the detection of Fe _i –B pairs in heavily B doped silicon using ⁵⁷Fe emission Mössbauer spectroscopy following implantation of radioactive ⁵⁷Mn⁺ parent ions (T _1/2?=?1.5 min) at elevated temperatures >?850 K. The Fe _i –B pairs are formed upon the dissociation of Fe _i –V pairs during the lifetime of the Mössbauer state (T _1/2?=?100 ns). The resulting free interstitial Fe_i diffuses over sufficiently large distances during the lifetime of the Mössbauer state to encounter a substitutional B impurity atom, forming Fe _i –B pairs, which are stable up to ～1,050 K on that time scale.     

Hybrid passive/active absorbers for flow ducts

A new type of acoustic liner developed for broadband noise reduction in flow ducts is considered in this paper. It combines passive absorbent properties of a porous layer and active control at its rear face. The complete design procedure of this hybrid passive/active liner is developed here. The passive part is first considered with the determination of a suitable porous material and the cut-off frequency separating the active low frequency regime from the passive high frequency one. The control system is then presented: a digital adaptive feedback control is performed independently cell by cell, allowing an easy subsequent increase of the liner surface. The entire optimization process has been successfully applied to a laboratory flow duct: both predictions and measurements show the interest of the hybrid liner to reduce the noise radiation.     

Reactive Bis(cyclopentadienyl)niobium Moiety: Synthesis of the First Niobium Phosphorus Ylid Complexes

Abstract

Phosphorus ylides are known to form σ-metal-carbon bonds of unusual stability. Bis(cyclopentadienyl)niobium derivatives offer a general synthetic approach to niobium phosphorus ylide complexes, the first to be reported.