Positive Ions

Here we present Stark broadening parameters for Sn III 6s ^1S_0-6p ^1P^o_1 spectral line obtained by using semiclassical perturbation approach and Stark widths for this transition obtained by using modified semiempirical approach. Results obtained have been compared with available experimental data and used for the consideration of the influence of the Stark broadening effect in A type stellar atmospheres.

Inorganic scintillation screens are a common transverse profile diagnostics tool for beams extracted from the heavy ion synchrotron SIS18 at GSI. Detailed investigations concerning light output, profile reproduction and spectral emission were performed for phosphor screens P43 and P46, single crystal YAG:Ce, alumina ceramics and Chromium-doped alumina (Chromox). The screens were irradiated with several ion species from proton to Uranium. The particle energy was 300 MeV/u at intensities in the range from some 10⁶ to 10¹⁰ particles per pulse, using either fast extraction (1μsecond duration) or slow extraction (some 100 ms duration). The light output coincides for both extraction types, i.e. no significant saturation was observed. For all materials the optical emission spectrum is independent on the ion species or beam intensities. Radiation hardness tests were performed with up to 10¹² accumulated ions: The phosphor P46 as well as YAG:Ce shows no significant decrease of light output, ...

Scintillation screens are widely used for qualitative beam profile monitoring. However, precise measurements might yield ambivalent results especially for high beam currents. We have investigated the optical properties of various scintillating materials with different beams in the energy range 5.5 to 11.4 MeV/u delivered by the heavy ion LINAC at GSI. Investigations were not only focused on well-known sensitive scinitillators but also on ceramic materials with lower light yield. Their properties (yield, beam width, higher statistical moments) were compared to different Quartz-glasses. The image of each macropulse was recorded by a digital CCD camera and individually evaluated. For some materials, a decrease of the light yield occurs. For a focused beam, the imaged width depends on the material. Moreover, the light yield and width depends significantly on the screen temperature, which is increased by beam impact.

The quantum physics of light is a most fascinating field. Here I present a very personal viewpoint, focusing on my own path to quantum entanglement and then on to applications. I have been fascinated by quantum physics ever since I heard about it for the first time in school. The theory struck me immediately for two reasons: (1) its immense mathematical beauty, and (2) the unparalleled precision to which its predictions have been verified again and again. Particularly fascinating for me were the predictions of quantum mechanics for individual particles, individual quantum systems. Surprisingly, the experimental realization of many of these fundamental phenomena has led to novel ideas for applications. Starting from my early experiments with neutrons, I later became interested in quantum entanglement, initially focusing on multi-particle entanglement like GHZ states. This work opened the experimental possibility to do quantum teleportation and quantum hyper-dense coding. The latter became the first entanglement-based quantum experiment breaking a classical limitation. One of the most fascinating phenomena is entanglement swapping, the teleportation of an entangled state. This phenomenon is fundamentally interesting because it can entangle two pairs of particles which do not share any common past. Surprisingly, it also became an important ingredient in a number of applications, including quantum repeaters which will connect future quantum computers with each other. Another application is entanglement-based quantum cryptography where I present some recent long-distance experiments. Entanglement swapping has also been applied in very recent so-called loophole-free tests of Bell's theorem. Within the physics community such loophole-free experiments are perceived as providing nearly definitive proof that local realism is untenable. While, out of principle, local realism can never be excluded entirely, the 2015 achievements narrow down the remaining possibilities for local realistic explanations of the quantum phenomenon of entanglement in a significant way. These experiments may go down in the history books of science. Future experiments will address particularly the freedom-of-choice loophole using cosmic sources of randomness. Such experiments confirm that unconditionally secure quantum cryptography is possible, since quantum cryptography based on Bell's theorem can provide unconditional security. The fact that the experiments were loophole-free proves that an eavesdropper cannot avoid detection in an experiment that correctly follows the protocol. I finally discuss some recent experiments with single-and entangled-photon states in higher dimensions. Such experiments realized quantum entanglement between two photons, each with quantum numbers beyond 10 000 and also simultaneous entanglement of two photons where each carries more than 100 dimensions. Thus they offer the possibility of quantum communication with more than one bit or qubit per photon. The paper concludes discussing Einstein's contributions and viewpoints of quantum mechanics. Even if some of his positions are not supported by recent experiments, he has to be given credit for the fact that his analysis of fundamental issues gave rise to developments which led to a new information technology. Finally, I reflect on some of the lessons learned by the fact that

The sheath dynamics in the afterglow of a pulsed inductively coupled plasma, operated in hydrogen, is investigated. It is found that the sheath potential does not fully collapse in the early post-discharge. Time resolved measurements of the positive ion flux in a hydrogen plasma, using a mass resolved ion energy analyser, reveal that a constant 2 eV mean ion energy persists for several hundred micro-seconds in the afterglow. The presence of a finite sheath potential is explained by super-elastic collisions between vibrationally excited hydrogen molecules and electrons in the afterglow, leading to an electron temperature of about 0.5 eV. Plasma density decay times measured using both the mass resolved energy analyser and a Langmuir probe are in good agreement. Vibrational temperatures measured using optical emission spectroscopy support the theory of electron heating through super-elastic collisions with vibrationally excited hydrogen molecules. Measurements are also supported by numerical simulations and modelling results.

Inorganic scintillation screens (phosphor P43 and P46, single crystal YAG:Ce, ceramic Alumina and Chromiumdoped Alumina), as used for transverse profile determination, were investigated concerning light output, profile reproduction and spectral emission. The screens were irradiated with ion pulses extracted from the synchrotron SIS18 at 300 MeV/u and intensities from about 10 6 to 10 10 particles per pulse using either 1 µs fast extraction or  300 ms slow extraction. The light output coincides for both extraction modes. For all materials the optical emission spectrum is independent on the ion species and beam intensities. Radiation hardness tests were performed with up to 10 12 accumulated Nickel: The phosphor P46 and single crystal YAG:Ce show no significant decrease of light output, while for P43 and Chromox a decrease by 5 to 15 % was measured.

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We describe the design, electronics, and test results of a time-of-flight ion beam mass-tocharge analyzer for ion implantation facility that is used for ion beam material modification. The method selects a short-time sample of the beam whose mass-to-charge composition is then separated according to ion velocity and detected by a remote Faraday cup. The analyzer is a detachable device that can be used for rapid analysis of massto-charge composition of ion beams accelerated by voltages of up to about 100 kV.

The isotope shifts of the electronic states of HD þ are calculated, for the first time, within an adiabatic MO-LCAO theory. A typical heteronuclear C 1v correlation diagram comes out, obeying conservation of point group orbital symmetries and noncrossing rule.

At the GSI heavy ion LINAC, the properties of scintillating screens irradiated by the ion beam were studied. Different ion beams from H + to U 28+ in the energy range from 4.8 to 11.4 MeV/u were used with currents up to some mA. The investigations were focused on ceramic materials. Their properties (light yield, beam width and higher statistical moments) were compared with different quartz glasses. The image of each ion beam pulse was recorded by a digital CCD camera and individually evaluated. The recorded beam width shows dependence on the used scintillator material. Additionally, the light yield and beam width depend significantly on the screen temperature. For ZrO 2 the influence of the screen temperature on the statistical moments was investigated. Furthermore, the spectra of the scintillation screens were studied in the UV-VIS region with different ion species.

Franck-Condon (FC) integrals of polyatomic molecules are computed on the basis of vibrational self-consistent-field (VSCF) or configuration-interaction (VCI) calculations capable of including vibrational anharmonicity to any desired extent (within certain molecular size limits). The anharmonic vibrational wave functions of the initial and final states are expanded unambiguously by harmonic oscillator basis functions of normal coordinates of the respective electronic states. The anharmonic FC integrals are then obtained as linear combinations of harmonic counterparts, which can, in turn, be evaluated by established techniques taking account of the Duschinsky rotations, geometry displacements, and frequency changes. Alternatively, anharmonic wave functions of both states are expanded by basis functions of just one electronic state, permitting the FC integral to be evaluated directly by the Gauss-Hermite quadrature used in the VSCF and VCI steps [Bowman et al., Mol. Phys. 104, 33 (2006...

We have investigated the ring-opening reaction of N (3 P) ions with benzene in a guided ion beam tandem mass spectrometer under single collision conditions. Our attention is focussed on the mechanisms by which CAN bonds are formed. We have measured the kinetic energy dependence of the integral cross-section for the reaction channels leading to the formation of H 2 CN , H 2 C 2 N , H 2 C 3 N , H 3 C 4 N , HC 5 N and H 2 C 5 N. The present work indicates that the title ion molecule reaction represents a potential route to form cyano molecules from aromatic hydrocarbons, and thus may be relevant for the production of molecules of biological interest in the interstellar space.

Silica/silicate scaling is one of a few detrimental problems that cause high economical loss in the geothermal and petroleum fields. The prevention of silica/silicate has been attempted using antiscalants with functional groups, particularly −NH 2 ; however, metal silicates are commonly found in the fields, and the antiscalants developed thus far are not effective against these compounds. In this work, polymeric antiscalants have been developed by merging two or more functional comonomers consisting of various chelating groups for metal cations. Homo-and copolymers of acrylamide (AM), the sodium salt of vinyl sulfonic acid (VSA), and vinyl phosphonic acid (VPA) were synthesized to examine their antiscaling performance against metal silicate scaling. Lab-scale metal silicates were obtained in a pressured autoclave reactor. The antiscalants were tested at various dosages (25, 50, and 100 ppm), and their effects were investigated from the leftover decantates after isolation of the solid precipitates. The polymeric antiscalants were found to be particularly effective against metal silicates and ineffective against simple silica precipitates. Acidic groups may be coordinating the metal cations, which prevents the formation of precipitates. Among these acidic comonomers, VSA-containing polymers, in particular, increased the solubility of metal silicates.

The most advanced optical frequency standards have surpassed the performance of the best primary caesium atomic clocks as the primary realization of the definition of the second in the International System of Units (SI) with respect to their accuracy and stability. As a consequence the International Committee of Weights and Measures (CIPM) has now recommended as secondary representations one microwave radiation in 87 Rb and four optical radiations in 199 Hg + , 88 Sr+ and 171Yb+ and neutral 87Sr atoms. This paper describes the rationale, evolution and development of criteria for acceptance of a radiation as a secondary representation of the second.

Using the relativistic coupled-cluster method, we have calculated ionization potentials, E1 matrix elements and dipole polarizabilities of many low-lying states of Ca +. Contributions from the Breit interaction are given explicitly for these properties. Polarizabilities of the ground and the first excited d-states are determined by evaluating the wave functions that are perturbed to first order by the electric dipole operator and the black-body radiation shifts are estimated from these results. We also report the results of branching ratios and lifetimes of the first excited p-states using both the calculated and experimental wavelengths and compare them with their measured values.

Highlights In this study, azocalix[4]arene mono anthracenate derivatives were synthesized. Azocalix[4]arene derivatives have showed a good selectivity toward Hg 2+ and Hg + ions. These compounds could be applied for the selective extraction of Hg 2+ ions from environmental waters. The sensor properties of anthracenate derivatives were investigated using spectroscopic techniques.

University-We present angleintegrated and angle-differential cross sections as well as spin asymmetries for elastic and inelastic electron collisions with lead atoms. The results were obtained using the fully relativistic convergent close-coupling (RCCC) [1] and the Dirac B-spline R-matrix (DBSR) [2] methods. They will be compared with experimental data and predictions from previous calculations. In particular, the spin asymmetries for the optically forbidden inelastic transitions from the (6p 2) 3 P 0 ground state to other states of the 6p 2 manifold, measured by Geesmann et al. [3], are known to be very challenging for theory [2]. We analyze the sensitivity of the predictions to the quality of the target description as well as the number of channels included in the close-coupling expansion. [1] D. V. Fursa and I.

Ni-Co alloys obtained by electrolytic deposition on a paraffin impregnated graphite electrode have been characterised by cyclic voltammetry, scanning electron microscopy with energy dispersive X-ray microanalysis, and time of flight secondary ion mass spectrometry (ToF-SIMS), with the objective of qualitatively assessing and comparing their composition and the distribution of chemical species. The effect of pH on the composition and morphology of the deposit and on the proportion of the hydrogenated forms of Ni and Co has been investigated. It has been determined that the predominant species, which give rise to the ToF-SIMS positive ion spectra of the deposits, are the pure metals, their hydrides, hydroxides and oxides as a hydrogen. In negative secondary ion spectra, the most favourable species were found to be: O, OH, as well as hydrides, hydroxides and hydrated ions of the two metals. The proportion of individual species changed depending on the electrolyte pH. The content of Co in the deposit corresponds to the content of Co in the electrolyte and increased moderately with increasing pH value, corresponding to the regular deposition behaviour of Ni-Co film rather than an anomalous deposition.

The basic nonlinear equations describing the dynamics of a two component plasma consisting of cold positive ions and electrons obeying hybrid q-nonextensive nonthermal velocity distribution are examined in the cylindrical(spherical) coordinates through the use of reductive perturbation method and the cylindrical(spherical) KdV and the modified KdV equations are obtained. An approximate analytical method for the progressive wave solution is presented for these evolution equation in the sense of weighted residual method. It is observed that both amplitudes and the wave speeds decrease with the time parameter τ. Since the wave profiles change with τ , the waves cannot be treated as solitons. It is further observed that the amplitudes of spherical waves are larger than those of the cylindrical waves; and the wave amplitudes of modified KdV equation are much larger than those of the KdV equation. The effects of physical parameters (α, q) on the wave characteristics are also discussed.

The astrophysically important electric quadrupole (E2) and magnetic dipole (M1) transitions for the low-lying states of triply ionized titanium (Ti IV) are calculated very accurately using a state-of-art all-order many-body theory called Coupled Cluster (CC) theory in the relativistic frame-work. Different many-body correlations of the CC theory has been estimated by studying the core and valence electron excitations to the unoccupied states. The calculated excitation energies of different states are in very good agreement with the measurements. Also we compare our calculated electric dipole (E1) transition amplitudes of few transitions with recent many-body calculations by different groups. We have also carried out the calculations for the lifetimes of the low-lying states of Ti IV. A long lifetime is found for the first excited 3d 2 D 5/2 state, which suggested that Ti IV may be one of the useful candidates for many important studies. Most of the results reported here are not available in the literature, to the best of our knowledge.

Synopsis A quantum-dynamical study of the fragmentation of H2O + (B 2 B2) is carried out by using wave packet propagations on ab initio potential energy surfaces connected by nonadiabatic couplings assuming a Franck-Condon initial wave packet from the ground state of the water molecule. The simulations indicate that a conical intersection between theB 2 B2 andà 2 A1 states of H2O + allows the transfer of 80% of the initial wave packet within 30 fs, while the Renner-Teller coupling between theà 2 A1 andX 2 B1 states determines the fragmentation branching rations in the ps timescale.

Stable N-heterocyclic carbenes (NHC) are a class of compounds that has attracted a huge amount of interest in the last decade. One way to prepare NHCs is through chemical or electrochemical reduction of 1,3-disubstituted imidazolium cations. We are presenting an in-situ electrochemical X-ray Photoelectron Spectroscopy (XPS) study where electrochemically reduced imidazolium cations lead to production of stable NHC. The electroactive imidazolium species is not only the reactant, but also part of the ionic liquid which serves as the electrolyte, the medium and the electroactive material. This allows us to directly probe the difference between the parent imidazolium ion and the NHC through the use of XPS. The interpretation of the results is supported by both observation of reversible redox peaks in the voltammogram and the density functional theory calculations.

Theoretical resonance energies for KLL dielectronic recombination into He-, Li-, Be-, and B-like Hg ions are calculated by various means and discussed in detail. We apply the multiconfiguration Dirac-Fock and the configuration interaction Dirac-Fock-Sturmian methods, and quantum electrodynamic many-body theory. The different contributions such as relativistic electron interaction, quantum electrodynamic contributions, and finite nuclear size and mass corrections are calculated and their respective theoretical uncertainties are estimated. Our final results are compared to experimental data from the preceding paper. The comparison of theoretical values with the experimental energies shows a good overall agreement for most transitions and illustrates the significance of relativistic electron interaction contributions including correlation, magnetic, and retardation effects and quantum electrodynamic corrections. A few discrepancies found in specific recombination resonances for initially Li-and Be-like Hg ions are pointed out, suggesting the need for further theoretical and experimental studies along these isoelectronic sequences.

Excitation energies and radiative rates for electric dipole (E1) transitions among the 86 fine-structure levels belonging to the configurations (1s 2 2s 2 2p 6)3s 2 3p 2 , 3s3p 3 , 3s 2 3p3d, 3p 4 , 3s 2 3p4s, 3s 2 3p4p, 3s3p 2 (2 S)4s, 3s3p 2 (2 P)4s, 3s3p 2 (4 P)4s, 3s3p 2 (2 D)4s, 3s 2 3p4d and 3s 2 3p4f of Cl IV are calculated using extensive configuration-interaction (CI) wave functions obtained with the CIV3 computer code of Hibbert. The relativistic effects in intermediate coupling are incorporated by means of the Breit-Pauli Hamiltonian. In order to keep the calculated energy splittings close to the energy values of the National Institute for Standards and Technology, we have made small adjustments to the diagonal elements of the Hamiltonian matrices. Our calculated energy levels, including their orderings, are in excellent agreement with the available NIST values. The mixing among several fine-structure levels is found to be very strong. From our radiative rates we have also calculated radiative lifetimes of the fine-structure levels. Significant differences between our calculated lifetimes and those from a sophisticated calculation for a few low lying levels are noted and discussed. In this calculation, we also predict new data for several fine-structure levels where no other theoretical and/or experimental results are available.

Excitation energies, oscillator strengths and transition probabilities for electricdipole-allowed and inter-combination transitions among the 25 LS levels belonging to the ð1s 2 2s 2 2p 6 Þ3s 2 3p, 3s3p 2 , 3s 2 3d, 3p 3 , 3s3p3d, 3s 2 4s, 3s 2 4p, 3s 2 4d; 3s 2 4f and 3s3p4s configurations of Ar VI are calculated using extensive configuration-interaction (CI) wave functions. From our transition probabilities we have also calculated the radiative lifetimes of doublet and quartet states of Ar VI. Our results are compared with other available theoretical calculations and the experimental data. To assess the importance of relativistic effects on our calculated values, we have also carried out calculations in the intermediate-coupling scheme. These effects are incorporated through the Breit-Pauli approximation via spin-orbit, spin-other-orbit, spin-spin, Darwin and mass correction terms. Small adjustments to the diagonal elements of the Hamiltonian matrices have been made so that the energy splittings are as close as possible to the experimental values. The energy splitting of 54 fine-structure levels, the oscillator strengths and transition probabilities for some strong dipole-allowed and intercombination transitions and the lifetimes of some finestructure levels are presented and compared with available experimental and other theoretical values. Our lifetime for the 3s3pð 1 P o Þ3dð 2 P o Þ level calculated in intermediate-coupling scheme, while differing significantly from our LS value, shows excellent agreement with the experimental result of Pinnington et al. In this calculation we also predict new data for several levels where no other theoretical and experimental results are available.

We report a large scale configuration interaction calculation of Cl V by taking account of relativistic effect through the Breit-Pauli approximation. Excitation energies of the lowest 49 fine structure levels relative to the ground state 3s 2 3p(2 P o 1/2) are found to be in good agreement with the NIST recommended data. Oscillator strengths, line strengths and radiative rates for the optically allowed and intercombination transitions among these levels and life times for some relatively longer lived fine structure levels are also reported for this ion. We confirm the interesting result that the life times for the multiplets of 3s3p 2 (4 P) and 3s3p(3 P)3d(4 F) are of the order of microseconds.

The abundances of molecules and ions depend on the mechanisms of their formation and destruction that can occur both in the gas phase and in the condensed phase on grain surfaces. Photodesorption of grain surface species may explain the relative high abundances of gaseous neutral or ionic species detected in cold environments. X-ray photons from young stars are able to penetrate cold and dense regions inside protoplanetary discs, leading to molecular dissociation and desorption of photo-products from icy molecules on grain mantles. This paper aims to experimentally investigate the contribution of ion desorption from methanol ice stimulated by soft X-rays for producing chemically active ions in protoplanetary discs. The measurements were carried out at the Brazilian synchrotron light source (LNLS), using X-ray photons at the methanol O1s resonance energy (537 eV). Some possible pathways for the H − and O − formation from singly charged desorbed ions are suggested. The photodesorption yields for positive and negative ions were determined and compared with previous results obtained using different ionization agents, such as electrons, heavy ions and photons at different energies. We also correlate our results to the ion production in protoplanetary discs.

We present calculations using configuration interaction wave functions of energies and oscillator strengths for allowed transitions between states of the form 3/3/' or 3141' in S V, Cl VI and Fe XV. For the first two ions. LS coupling has been used throu~out, but corrections incorporating experimental energies are made to the wave functions. For Fe XV, mass correction and Darwin terms are added to the Hamiltonian. These substantially improve the agreement between calculated and experimental energies. Some previously undetermined energy levels in Fe XV are predicted.

With the aim of producing accurate band structures of conjugated systems by employing the states of cations, TDDFT calculations on conjugated oligomer radical cations of thiophene, furan, and pyrrole with one to eight rings were carried out. Benchmarking of density functional theory and ab initio methods on the thiophene monomer shows that the ∆SCF ionization potential (IP) is most accurate at the B3LYP/6-311G* level. Improvement of the basis set beyond 6-311G* leads to no further changes. The IP is closer to experiment at B3LYP/6-311G* than at CCSD(T)/CCPVQZ. For longer oligomers the ∆SCF IPs decrease too fast with increasing chain length with all density functionals. CCSD/6-311G* performs well if the geometries are optimized at the CCSD level. With MP2 geometries IPs decrease too fast. Peak positions in photoelectron spectra were determined by adding appropriate TDDFT excitation energies of radical cations to the ∆SCF IPs. The agreement with experiment and with Green function calculations shows that TDDFT excited states of radical cations at the B3LYP/6-311G* level are very accurate and that absorption energies can be employed to predict photoelectron spectra.

Changes in absorption spectra during doping of oligopyrroles were investigated with time-dependent density functional theory on optimized structures of neutral, singly, and doubly charged pyrrole oligomers with up to 24 rings. In the absence of counterions, defects are delocalized. Counterions induce localization. For dications two polarons on the same chain are preferred over a bipolaron. Intragap absorptions arise in charged species, no matter whether defects are localized or delocalized. Cations and dications give rise to two sub-band transitions. The cation peaks have lower energies than those of dications. The first excitations of cations have lower oscillator strengths than the second; for dications the second peak is weaker than the first. For very long oligomers, the second sub-band absorption vanishes and a third one appears at higher energy. The behavior of pyrrole oligomers is analogous to that of thiophene oligomers. Theoretical UV spectra for cations and dications of short oligomers (six to eight rings) match experimental spectra of polypyrrole at low and at high doping levels, respectively. The error in the theoretical calculations is about 0.4 eV, slightly larger than for thiophene oligomers at the same level of theory.

Theory, Experiment, and Applications NATO ASI Series Advanced Science Institutes Series A series presenting the results of activities sponsored by the NATO Science Committee, which aims at the dissemination of advanced scientific and technological knowledge, with a view to strengthening links between scientific communities.

The influence of hydrothermal ageing on a matrix-embedded lanthanum-exchanged zeolite Y has been reinvestigated using several physical techniques I IR, XRD. NMR and STEM). It was found that the crystallinity of LaY zeolite was totally preserved when the zeolite was incorporated into the amorphous matrix, while the same zeolite, if not embedded, lost 55% of its initial cD, stallinity upon steaming. In addition, a significant dealumination of the zeolite structure was observed. Direct local measurements of the chemical composition of the steamed catalyst using a STEM analytical microprobe showed that severe steaming induced material transportation between the zeolite and the matrix. Isotopic 29Si labelling of the matrix combined with 29Si MAS-NM R provided the decisive proof for a silicon transportation from the matrix toward the zeolite component and its subsequent reincorporation into the zeolite framework in the place of the expelled aluminium atoms. This phenomenon is thought to be responsible fl)r t he "'healing" of matrix-embedded zeolites and therefore to explain their increased resistance against severe steaming conditions.

In the present study, six new azocalix[4]arenes have been synthesized by reacting calix[4]arene with psubstituted aniline and ethyl bromoacetate. Characterization of these compounds has been used by elemental analyses, UVeVis, FT-IR and 1 H NMR spectroscopic studies. Their phase transfer studies have been performed by using liquideliquid extraction procedure. With respect to the chromogenic behavior of hosts upon metal ion complexation, mono ethyl ester azocalix[4]arene derivatives have shown a significant selectivity toward Hg 2þ and Hg þ over many other cations. It has been deduced that these new compounds are selective ionophores toward metal cations

Highlights In this study, azocalix[4]arene mono anthracenate derivatives were synthesized. Azocalix[4]arene derivatives have showed a good selectivity toward Hg 2+ and Hg + ions. These compounds could be applied for the selective extraction of Hg 2+ ions from environmental waters. The sensor properties of anthracenate derivatives were investigated using spectroscopic techniques.

Highlights In this study, azocalix[4]arene mono anthracenate derivatives were synthesized. Azocalix[4]arene derivatives have showed a good selectivity toward Hg 2+ and Hg + ions. These compounds could be applied for the selective extraction of Hg 2+ ions from environmental waters. The sensor properties of anthracenate derivatives were investigated using spectroscopic techniques.

This work presents accurate ab initio determination of the magnetic dipole (M1) and electric quadrupole (E2) hyperfine structure constants for the ground and a few low-lying excited states in 67 Zn + , which is one of the interesting systems in fundamental physics. The coupledcluster (CC) theory within the relativistic framework has been used here in this calculations. Long standing demands for a relativistic and highly correlated calculations like CC can be able to resolve the disagreements among the lifetime estimations reported previously for a few low-lying states of Zn +. The role of different electron correlation effects in the determination of these quantities are discussed and their contributions are presented.

The astrophysically important electric quadrupole (E2) and magnetic dipole (M1) transitions for the low-lying states of triply ionized titanium (Ti IV) are calculated very accurately using a state-of-art all-order many-body theory called Coupled Cluster (CC) theory in the relativistic framework. Different many-body correlations of the CC theory has been estimated by studying the core and valence electron excitations to the unoccupied states. The calculated excitation energies of different states are in very good agreement with the measurements. Also we compare our calculated electric dipole (E1) transition amplitudes of few transitions with recent many-body calculations by different groups. We have also carried out the calculations for the lifetimes of the low-lying states of Ti IV. A long lifetime is found for the first excited 3d 2 D 5/2 state, which suggested that Ti IV may be one of the useful candidates for many important studies. Most of the results reported here are not available in the literature, to the best of our knowledge.

Breit-Pauli Energy levels, oscillator strengths and transition probabilities for all the transitions in Cl I between the fine structure levels of 3s 2 3p 5 , 3s 2 3p 4 3d, 3s 2 3p 4 4s and 3s 2 3p 4 4p states are calculated using extensive configuration interaction (CI) wave functions. We have also determined the lifetimes of 3s 2 3p 4 3d, 3s 2 3p 4 4s and 3s 2 3p 4 4p levels. The relativistic effects are included through Breit-Pauli approximation via spin-orbit, Darwin and mass correction terms. Prior to the calculations of the oscillator strengths and transition probabilities, we fine-tune the CI coefficient using experimental energies. Our results are compared with experimental and other available theoretical data. The calculated energy levels are in close agreement with most of the NIST compiled data. We predict new lifetime data for several levels where no other theoretical and/or experimental results are available, which will form the basis for the future experimental work.

Absmcr We present a study on a storage ring dedicated to ion beam crystallization. Lattice has been designed in order to reduce the phenomena acting against the cooling such as intra-beam scattering and envelope instabilies. Computer simulatious show different kinds of crystaline structures and some new features related to shear effect.

The ink-jet printing properties of cotton cationised with 2,3-epoxypropyltrimethylammonium chloride have been studied. Cyan, magenta, yellow and black reactive inks were used to print untreated and cationised cotton fabrics. The effect of cationic reagent concentration, steaming time, ink (colour) and print resolution were investigated, together with possible differences between the behaviour of the four inks. Colour yields, staining of the white grounds, penetration behaviour, print quality and fastness properties were evaluated.

An evolutionary algorithm was used to search for the low-energy structures of Li + Ar n and Li + Kr n (n = 1 − 14). Two functions were used to describe the interaction potential at the CCSD(T)/augcc-pVQZ level of theory: one is based on a sum of all pair potentials, whereas the other includes three-body interactions. In general, the global minimum structures are similar for both Li + Ar n and Li + Kr n. Modifications in the octahedral structure of the first solvation shell lead to a high-energy penalty. Conversely, the second solvation shell shows a panoply of minima with similar energies that are likely to be interconverted. Post-optimization at the MP2 level confirmed that, for n = 2 and 3, one has to include three-body terms in the potential to reproduce the low-energy structures. Additionally, MP2 calculations indicate that energy reorder of the global minimum structure observed for Li + Kr 8 is related to the Kr 3 Axilrod-Teller-Muto term included in the potential.

The effect of a deposit of 1 wt.-% vanadium on the physicochemical and catalytic properties of a USHY zeolite and of a FCC catalyst has been determined by various techniques: X-ray diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy and methylcyclohexane transformation. With USHY and whatever the pretreatment: calcination under dry air flow at 546' C or hydrothermal treatment at 750' C, vanadium is well dispersed while in the FCC catalyst it is in the form of large aggregates (6 to 12 nm). The hydrothermal treatment causes a partial elimination of vanadium from the sample and a decrease of the surface concentration of vanadium. The matrix of the FCC catalyst limits the formation or/and the migration of the volatile vanadium species. Vanadium decreases the stability of the zeolite (decrease in crystallinity and increase of the deal~ination rate during the hydrothermal treatment) and consequently the activity of the zeolite and FCC catalyst samples. However this decrease in activity seems to be due partly to other phenomena, particularly to the exchange of the protonic sites by cationic vanadium species.

Most of the lung cancers of former uranium miners developed in the large central airways. Current computational fluid dynamics calculations indicate high primary deposition in this region. However, the cellular burden of the radon progenies deposited in the deep regions of the lung and clears up by the mucus layer may contribute to the health effects found in airway generations 2-5. In this work, the deposition distribution of inhaled radon progenies was computed by a developed version of the stochastic lung model. A clearance model was constructed to simulate the up clearing fractions of attached and non-attached radon progenies in each bronchial airway generations. Finally, the ratio of the primarily deposited and the up cleared fraction has been calculated in airway generation level at different breathing patterns and mucus velocities. The characteristic input data of the clearance model are the deposition pattern, the velocity of the mucus per generation, the length of the airways and the half life of radon progenies. Based on the results, in the central airways, the radiation burden of the up clearing, more deeply deposited, radon progenies can significantly be higher than the burden of the primarily deposited fraction in these central airways. Bevezetés A hisztopatológiai adatok szerint az inhalált radonleányelemek okozta tüdőrák rendszerint a centrális légutak első öt generációjában fejlődik ki, és leginkább a légúti elágazások csúcsaiból indul. Numerikus módszerekkel kimutatható, hogy a belélegzett részecskék depozíciósűrűség-eloszlásának maximumai is ezen elágazások csúcsaiban találhatók (1). Ez arra enged következtetni, hogy a primer kiülepedés-eloszlás és a rákkialakulás között közvetlen ok-okozati összefüggés áll fenn. Felmerül azonban a kérdés, hogy a mélyebb régiókban kiülepedett, onnan a mukociliáris tisztulással a garat felé haladó radonleányelemek dózisjáruléka nem járulhat-e érdemben hozzá a centrális légúti tüdőrák kialakulásának kockázatához, azaz a primer depozícióból eredő terhelés mellett elhanyagolható-e a mukociliáris tisztulás által okozott centrális légúti sugárterhelés.