Experimental and quantum‐chemical studies of 1H, 13C and 15N NMR coordination shifts in Au(III), Pd(II) and Pt(II) chloride complexes with picolines

¹H, ¹³C and ¹⁵N NMR studies of gold(III), palladium(II) and platinum(II) chloride complexes with picolines, [Au(PIC)Cl₃], trans‐[Pd(PIC)₂Cl₂], trans/cis‐[Pt(PIC)₂Cl₂] and [Pt(PIC)₄]Cl₂, were performed. After complexation, the ¹H and ¹³C signals were shifted to higher frequency, whereas the ¹⁵N ones to lower (by ca 80–110 ppm), with respect to the free ligands. The ¹⁵N shielding phenomenon was enhanced in the series [Au(PIC)Cl₃] < trans‐[Pd(PIC)₂Cl₂] < cis‐[Pt(PIC)₂Cl₂] < trans‐[Pt(PIC)₂Cl₂]; it increased following the Pd(II) → Pt(II) replacement, but decreased upon the trans → cis‐transition. Experimental ¹H, ¹³C and ¹⁵N NMR chemical shifts were compared to those quantum‐chemically calculated by B3LYP/LanL2DZ + 6‐31G**//B3LYP/LanL2DZ + 6‐31G*. Copyright © 2008 John Wiley & Sons, Ltd.     

Existence and multiplicity results for quasilinear hemivariational inequalities at resonance

In this paper we consider quasilinear hemivariational inequality at resonance. We prove existence results for strongly resonant quasilinear problem, resonant problem under a Tang‐type condition as well as two multiplicity results. The method of the proofs is based on the nonsmooth critical point theory for locally Lipschitz functions. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

The existence and regularity of solutions to the non-linear equation of flotating water

The existence of solutions to the nonlinear equations including the equation of flotating water is proved using the subellipticity of an operator in the equation and the contraction argument. Moreover a regularity result is given.     

Heat extensions,optimal atomic decompositions and Sobolev embeddings in presence of symmetries on manifolds

Our purpose is twofold. We give the heat semi-group characterization of spaces of Besov and Triebel-Lizorkin types defined on Riemannian manifolds of bounded geometry. Moreover we study boundedness and compactness of Sobolev embeddings of the spaces in presence of symmetries. To make it possible we first construct an optimal atomic decomposition for the above function spaces. Received: 4 October 2001; in final form: 13 March 2002 / Published online: 24 February 2003     

Simulation of STM images of p(3 × 2)/Na/Ge(0 0 1) surface

Adsorption of Na on the Ge(0 0 1) surface is known to be a cause of surface reconstruction. It is expected to find one Na atom per unit cell of the reconstructed surface, however, the precise atomic configuration of this system is still a matter of controversy. Consequently, the aim of our present theoretical study is to examine the atomic structure of stable p(3 × 2)/Na/Ge(0 0 1) surfaces with and without the possible change of the number of Ge atoms in the surface layer (so-called mass transport). Structural and electronic properties of the considered system are investigated using the local-orbital density functional method. Our considerations are completed by a simulation of STM images of the structures following from molecular dynamics calculations.     

Phase diagram and electrical conductivity of the CeBr3–CsBr binary system

Journal of Thermal Analysis and Calorimetry - Phase equilibrium in the CeBr3–CsBr binary system was established from differential scanning calorimetry (DSC). This system includes three...     

Atomic structure and electronic properties of Ta(1 1 2) and W(1 1 2) surfaces

We present results of theoretical and experimental studies of the structural and electronic properties of Ta(1 1 2) and W(1 1 2) surfaces. Atomic geometries of these surfaces and their electronic structures have been obtained from the first-principles pseudo-potential calculations based on the density functional theory and the use of the plane wave basis set. In the experimental part of our studies we have performed measurements of the photofield emission spectroscopy. The calculated density-of-states distributions are compared and discussed with energy distributions of electrons extracted from photofield emission characteristics. The photofield emission spectra measured for the surface regions of considered systems present very dense structures of features, while the corresponding dependences obtained for the bulk have much more smooth shape. Experimental results correspond very well with calculated density-of-states distributions.     

Electron-stimulated desorption of lithium ions from lithium halide thin films

Electron-stimulated desorption of positive lithium ions from thin layers of lithium halides deposited onto Si(1 1 1) are investigated by the time-of-flight technique. The determined values of isotope effect of the lithium (⁶Li⁺/⁷Li⁺) are 1.60 ± 0.04, 1.466 ± 0.007, 1.282 ± 0.004, 1.36 ± 0.01 and 1.33 ± 0.01 for LiH, LiF, LiCl, LiBr and LiI, respectively. The observed most probable kinetic energies of ⁷Li⁺ are 1.0, 1.9, 1.1, 0.9 and 0.9 eV for LiH, LiF, LiCl, LiBr and LiI, respectively, and seem to be independent of the halide component mass. The values of lithium ion emission yield, lithium kinetic energy and lithium isotope effect suggest that the lattice relaxation is only important in the lithium ion desorption process from the LiH system. In view of possible mechanisms and processes involved into lithium ion desorption the obtained results indicate that for LiH, LiCl, LiBr and LiI the ions desorb in a rather classical way. However, for LiF, ion desorption has a more quantum character and the modified wave packet squeezing model has to be taken into account.     

On the Existence of Positive Solutions for Hemivariational Inequalities Driven by the p-Laplacian

We study nonlinear elliptic problems driven by the p-Laplacian and with a nonsmooth locally Lipschitz potential (hemivariational inequality). We do not assume that the nonsmooth potential satisfies the Ambrosetti--Rabinowitz condition. Using a variational approach based on the nonsmooth critical point theory, we establish the existence of at least one smooth positive solution.Mathematics Subject Classifications (2000). 35J50, 35J85, 35R70.This article is Revised version.Leszek Gasiski is an award holder of the NATO Science FellowshipProgramme, which was spent in the National Technical University of Athens.