Interpretive approach to collective effects of electrons in multicenter problems

Interpretive theoretical tools prove valuable in guiding the analysis of experiments in the realm of atomic clusters. Here, we review basic elements of an analytic approach that makes it possible to find and visualize the effective electrostatic potential and Coulomb correlations in multicenter problems. To illustrate the utility of these concepts we apply them to exploring molecular-doped metallic clusters. This study is aiming at a systematic, visual assessment of changes induced in screening, Coulomb correlation and effective potential by varying the charge of the electronegative impurity and its position in the cluster cage.     

颗粒物质的两个典型效应及其研究现状的分析

概述了颗粒物质领域中粮仓现象和巴西坚果效应两个典型现象及其解释理论，分析其理论的成功和不足之处，并给出了一些看法。     

Quantum-Chemical Evaluation of the Protolytic Properties of Thiophenols

The enthalpies and free energies of proton affinity (PA) were calculated by the PM3 method for 27 thiophenoxide anions. For thiophenols, linear correlation has been found between the PAs and the values of pK _a measured by different authors in aqueous acetone, aqueous ethanol, and methanol media. The dependences found permit one to predict a priori the protolytic properties of thiophenols. The differential effects of aqueous ethanol media with different ethanol contents on thiophenol acidity were evaluated based on quantum-chemical data.Original Russian Text Copyright © 2004 by A. N. Pankratov and A. V. Shalabai__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 800–806, September–October, 2004.     

Structure and optical properties of lead iodide based two-dimensional perovskite compounds containing fluorophenethylamines

Phenethylammonium-based perovskites, which can be regarded as a semiconductor/insulator multiple quantum well consisting of lead halide semiconductor layers sandwiched between phenethylammonium insulator layers were prepared. To investigate the effects of the electronic state and the orientation of organic insulator layers on the optical properties of layered perovskites, fluorine substituted analogues were also prepared. The structure and optical properties were investigated by the XRD, UV–Vis absorption, and fluorescence measurements. The exciton absorption peak was shifted by the substitution of fluorine atoms in organic ammonium compounds. It became clear that the optical properties of two-dimensional perovskite compounds were controlled by the substitution of fluorine atoms.     

Weak Attractive Ligand–Polymer and Related Interactions in Catalysis and Reactivity: Impact,Applications, and Modeling

The notion of weak attractive ligand–polymer interactions is introduced, and its potential application, importance, and conceptual links with “cooperative” ligand–substrate interactions are discussed. Synthetic models of weak attractive ligand–polymer interactions are described, in which intramolecular weak C? H???F? C interactions (the existence of which remains contentious) have been detected by NMR spectroscopy and neutron and X‐ray diffraction experiments. These C? H???F? C interactions carry important implications for the design of catalysts for olefin polymerization, because they provide support for the practical feasibility of ortho‐F???H_β ligand–polymer contacts proposed for living Group 4 fluorinated phenoxyimine catalysts. The notion of weak attractive noncovalent interactions between an “active” ligand and the growing polymer chain is a novel concept in polyolefin catalysis.     

Stereoselectivity in the intermolecular Pauson-Khand reaction of electron-deficient terminal alkynes

A family of terminal alkyne dicobalthexacarbonyl complexes bearing groups with a range of electron-withdrawing abilities has been synthesized. After submitting these complexes to the intermolecular Pauson-Khand reaction with norbornadiene, electron-deficient substrates afforded up to 26% of the unexpected endo-cyclopentenone.     

Field Theory Approach to the Dynamics of a Continuous Medium: A Perturbation Theory

We propose a perturbation theory that allows solving the equations of motion for the displacement vector in the body of the Earth in the framework of the linear theory of elasticity. We show that tectonic processes are primarily determined by tidal actions. We analyze the tidal effects in the Earth–Moon–Sun system.     

Coherent quantum transport in normal-metal/d-wave superconductor/normal-metal double tunnel junctions

Taking into account the effects of quantum interference and interface scattering, combining the electron current with hole current contribution to tunnel current,we study the coherent quantum transport in normal-metal/d-wave superconductor/normal-metal (NM/d-wave SC/NM) double tunnel junctions by using extended Blonder-Tinkham-Klapwijk (BTK) approach. It is shown that all quasiparticle transport coefficients and conductance spectrum exhibit oscillating behavior with the energy, in which periodic vanishing of Andreev reflection (AR) above superconducting gap is found.In tunnel limit for the interface scattering strength taken very large, there are a series of bound states of quasiparticles formed in SC.     

Collective bounce-off phenomenon in139La+Ag(Br) reaction at 1.1 A GeV energy

Out of a total statistics of 896¹³⁹La+Ag(Br) interactions, 128 interactions having multiplicity of target fragments (Z⩾1)⩾8 and projectile fragments (Z⩾2)⩾4 have been selected. They correspond to quasi-peripheral interactions. Azimuthal angle correlation between sources of target fragments (TFs) and projectile fragments (PFs) shows the existence of bounce-off effect. Using data of La+Ag(Br) and⁸⁴Kr+Ag(Br) reactions it is shown that individual helium [Z=2, PFs] and heavier fragment [Z⩾3, PFs] show different emission characteristics. Further, a two prong correlation functionT(Φ _ij ) plotted for heavier fragments and helium fragments separately, indicates the possibility of existence of different physical conditions. This observation is supported by the different momentum widths of helium fragments and heavier fragments. From the momentum width data of Kr+Ag(Br) reactions normalized density comes out to be ≈4.7. Using quasi-elastic kinematics for the bounce-off nuclei, the excitation energy has been computed from the experimental data of flow angles. The strength of bounce-off seems to decrease with the increase of excitation energy or temperature.