Search results for "electron density"
showing 10 items of 428 documents
Thermal Expansion in Small Metal Clusters and its Impact on the Electric Polarizability
2000
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal expansion of small metal clusters is considerably larger than that in the bulk and size-dependent. We demonstrate that the average static electric dipole polarizability of Na clusters depends linearly on the mean interatomic distance and only to a minor extent on the detailed ionic configuration when the overall shape of the electron density is enforced by electronic shell effects. The polarizability is thus a sensitive indicator for thermal expansion. We …
<title>Computer modeling of point defects, polarons, excitons, and surfaces in perovskite ferroelectrics</title>
2003
We review results of our recent large-scale computer simulations of point defects, excitons and polarons in ABO3 perovskite crystals, focusing mostly on KNbO3 and KTaO3 as representative examples. We have calculated the atomic and electronic structure of defects, their optical absorption and defect-induced electron density redistribution. The majority of results are obtained using the quantum chemical method of the intermediate neglect of differential overlap (INDO) based on the Hartree-Frock formalism. The main findings are compared with results of ab initio Density Functional Theory (FP-LMTO) first-principles calculations. The results of the electronic structure calculations for different…
Calculations of radiation-induced point defects, polarons and excitons in ferroelectric perovskites
2002
Abstract We review results of our recent large-scale computer simulations of radiation-induced point defects, excitons and polarons in ABO3 perovskite crystals, focusing mostly on KNbO3 and KTaO3 as representative examples. We have calculated the atomic and electronic structure of defects, their optical absorption, defect-induced electron density redistribution, and activation energies for defect migration. The majority of our results were obtained using the quantum-chemical method of the intermediate neglect of differential overlap (INDO) based on the Hartree–Fock formalism, as well as the shell model (SM). The main findings are compared with those obtained by means of ab initio density fu…
High-resolution scanning electron microscopy of an ultracold quantum gas
2008
Our knowledge of ultracold quantum gases is strongly influenced by our ability to probe these objects. In situ imaging combined with single-atom sensitivity is an especially appealing scenario, as it can provide direct information on the structure and the correlations of such systems. For a precise characterization a high spatial resolution is mandatory. In particular, the perspective to study quantum gases in optical lattices makes a resolution well below one micrometre highly desirable. Here, we report on a novel microscopy technique, which is based on scanning electron microscopy and allows for the detection of single atoms inside a quantum gas with a spatial resolution of better than 15…
Examination Technique of Confocal Laser Endomicroscopy
2007
The first publication about a confocal fluorescence microscope integrated into the distal tip of a conventional colonoscope (Pentax EC 3830FK, Tokyo, Japan) appeared in 2004 [1], showing that in vivo microscopy at subcellular resolution (0.7 µm) simultaneously displayed with white-light endoscopy had become possible. Today, endomicroscopy can be performed in the upper and lower GI tract [2]–[10]. This chapter deals with the examination technique of confocal laser endomicroscopy.
Eine Kombination niedrig und hochauflösender dynamischer T1-gewichteter Sequenzen zur besseren Beurteilung der Morphologie Kontrastmittel aufnehmende…
2002
Purpose: Presentation of a new protocol for simultaneous acquisition of both low and high resolution T 1 -weighted images of breast lesions for dynamic contrast-enhanced MR mammography. Demonstration of possible diagnostic improvement with representative measurements in patients with suspected breast cancer by adding morphologic parameters from high resolution sequences to the analysis of the signal-time curve. Materials and Methods: Dynamic MR imaging was performed with a 1.5 T system (Magnetom SONATA, Siemens Medical Systems, Germany) and the manufacturer's double-breast coil. Coronal T 1 -weighted 3D FLASH sequences (spatial resolution 1.25 ×1.25 mm 2 ; slice thickness 1.7 mm) were acqui…
Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model
2008
An implementation of transition moments between excited states for the approximate coupled-cluster singles and doubles model (CC2) using the resolution of the identity (RI) approximation is reported. The accuracy of the RI approximation is analyzed for a testset of 7 molecules and 76 transitions. The RI error is found to be very small for both transition moments and oscillator strengths. Furthermore, the performance of the CC2 model in comparison with coupled-cluster singles and doubles (CCSD) is studied for 40 transitions of the same testset, yielding deviations of about 12% for the transition moments and 24% for the oscillator strengths. In addition, for 13 transitions of the testset the …
Antimony-121 Mössbauer spectra of organoantimony derivatives containing Sb-Sb bonds
1994
121-Sb Mossbauer data are reported for a number of organoantimony rings and catena-stibanes. These compounds are representative of RSb(Sb)2 and R2SbSb type of coordination, and spectral parameters are compared and discussed in relation to RSbCl2 and R2SbCl systems. Although the trend in isomer shift is similar, the present compounds show slightly less negative isomer shift values together with a remarkable reduction of the quadrupolar coupling constant. A rationalization of the quadrupolar interaction in the above series of compounds appears feasible by using point charge model calculations whose results, in terms of bonding, indicate a large contribution of p-electron density along Sb-Sb b…
Force probe simulations using a hybrid scheme with virtual sites.
2017
Hybrid simulations, in which a part of the system is treated with atomistic resolution and the remainder is represented on a coarse-grained level, allow for fast sampling while using the accuracy of atomistic force fields. We apply a hybrid scheme to study the mechanical unfolding and refolding of a molecular complex using force probe molecular dynamics (FPMD) simulations. The degrees of freedom of the solvent molecules are treated in a coarse-grained manner while atomistic resolution is retained for the solute. The coupling between the solvent and the solute is provided using virtual sites. We test two different common coarse-graining procedures, the iterative Boltzmann inversion method an…
Novel approach for the determination of azithromycin in pharmaceutical formulations by Fourier transform infrared spectroscopy in film-through transm…
2013
Abstract This work reports the development of a new method for the determination of azithromycin in pharmaceutical formulations employing Fourier transform infrared (FTIR) technique. The measurements were performed using a novel approach based on a film-through transmission mode. Several variables that could influence the analytical performance of the method were evaluated (solvent, nominal resolution, number of scans, mode of measurement and spectral region selected for measurement). Acetonitrile was the best solvent for the determination of azithromycin, employing the absorption band of the C O group at 1729 cm− 1. The extraction of azithromycin from the formulations was made by mechanica…