En route to coordination chemistry under confined conditions in a porous capsule: Pr3+ with different coordination shells

The highly charged nanocontainer capsule of the type [pentagon]12[linker]30 identical with [(Mo)Mo5O21(H2O)6]12[Mo2O4(SO4)]30 with 20 nanosized pores and channels allows the entrance of cations like Pr3+: the latter are positioned at two different sites and have two different coordination shells, corresponding to a coordination chemistry under confined conditions; a fascinating aspect is that capsule encapsulated water shells fixed by hydrogen bonds act formally as polydentate ligands.     

Untersuchungen an oxidischen Katalysatoren. XLII. Redoxverhalten des Nickels in NiNa?Y-Zeolithen 4. Einfluß der Zusammensetzung auf die Reduzierbarkeit von Nickel in NiNa?Y-Zeolithen

Studies on Oxide Catalysts. XLii. Redox Behaviour of Nickel in Zeolites NiNa? Y. 4. Influence of Composition on the Reducibility of Nickel in Zeolites NiNa? Y By chemical analysis (reaction with K₂Cr₂O₇) and ESCA investigations we determined the degree of reduction in reduced samples NiNa-Y as function of the mole ratio SiO₂/Al₂O₃ (module), of the Ni²⁺ degree of exchange and the kind of the second cations. (NH₄₊, Ca²+, Co²+, and Nd³+) in the temperature region of 620–770 K. The degree of nickel reduction increases with increasing module, decreasing degree of exchange and decreasing number of Brönsted acidic centres. This behaviour is caused by the influence of the interaction between cations Ni²⁺ and zeolite lattice on the reduction equilibrium.     

Coulomb-hole-Hartree-Fock functional for molecular systems

We have extended to molecules a density functional previously parametrized for atomic computations. The Coulombhole-Hartree-Fock functional, introduced by Clementi in 1963, estimated the dynamic correlation energy by the computation of a Hartree-Fock type single-determinant wavefunction, where the Hartree-Fock potential was augmented with an effective potential term, related to a hard Coulomb hole enclosing each electron. The method was later revised by S. Chakravorty and E. Clementi, Phys. Rev. A, 38 (1989) 2290, so that a Yukawa-type soft Coulomb hole replaced the previous hard hole. Atomic correlation energies, computed for atoms with Z = 2 to 54, as well as for a number of excited states, validated the method. In this work we have parametrized for molecules a function which controls the width of the soft Coulomb hole by fitting the first and second atomic ionization potentials of atoms with 1 Z 18 and the binding energies of a few diatomic molecules. The parametrization was successfully validated by computing the dissociation energy for a number of molecules. A few-determinant version of the Coulomb-Hartree-Fock method (CHF-N) necessary to account for the non-dynamic correlation correction and to ensure proper dissociation products, is briefly discussed with reference to a previous proposal by G.C. Lie and E. Clementi, J. Chem. Phys., 60 (1974) 1275 and 60 (1974) 1288.     

Study of hadronic events inpp collisions at\sqrt s = 62GeV and comparison with hadronic events ine + e − collisions

We present an analysis of minimum bias events from proton-proton collisions at \(\sqrt s = 7GeV\) in the CERN ISR. We remove the effects of both the leading protons and compare theB=0 mesonic residue of the events to the hadronic events of similar energy produced ine ⁺ e ^? collisions. This comparison is presented in terms of the standard jet-type analyses involving quantities such as sphericity and aplanarity. We find significant differences between these data and the data frome ⁺ e ^? annihilations. The data of this experiment are consistent with the predictions of a longitudinal phase space model.     

Production of vector and tensor mesons in proton-proton collisions at\sqrt s = 52.5 GeV

Inclusive production of ?⁰,f, andg ⁰ mesons and ofK _s ⁰ ,K ^*0 (892), ? andK ^*0(1430)mesons has been measured at <y>～2.6 and <p _T >～1.1 GeV/c in proton-proton interactions at \(\sqrt s = 52.5\) GeV. The negative particle from the two-body decays of these resonances were identified by a threshold Cerenkov counter and used for triggering. Starting from the measured differential cross section, total inclusive cross sections for the vector and tensor mesons were determined using various parametrizations for they andp _T dependence of the differential cross section. The experimental results are discussed in the framework of production models based on the parton picture. The strangeness suppresion factor λ=(0.30±0.10) due toSU(3) symmetry breaking of the quark sea is derived.     

Quantum-coherent transport of a heavy particle in a fermionic bath

In this review, a detailed discussion of the behaviour of a heavy particle interacting with a Fermi sea is given. Particular emphasis is put on the issue of how strong correlations influence coherence and transport of the particle. First, we investigate the question of whether the heavy particle is a well defined quasiparticle at low temperatures. While in one dimension ( D = 1) and at a van Hove singularity in D = 2 the coherence of the particle is destroyed, the quasiparticle weight is finite in higher dimensions. The most important transport quantity is the diffusion constant or mobility of the heavy particle. We are able to describe both the well known high-temperature properties and the cross-over to the lowest temperatures in a unified approximation scheme based on a self-consistent evaluation of an effective action. Two strong-correlation effects of independent origin are discussed. The first arises if the scattering of the fermions from the heavy particle is nearly resonant, that is, if one of the scattering phase shifts δ is close to π/2. In this regime an anomalous exponent is observed in the temperature dependence of the mobility μ(T). In D = 3, for instance, the mobility is proportional to T^-3/2 rather than to T^-2. The second effect is a giant mass renormalization in the case of a large particle. In this situation, the low-temperature effective mass M* increases up to an exponentially large value, M* exp[c(r/λF)³], where r is the effective radius of the particle, λF the Fermi wavelength and c a non-universal constant of order one.     

The First Catalytic Synthesis of an Acrylate from CO2 and an Alkene—A Rational Approach

For more than three decades the catalytic synthesis of acrylates from the cheap and abundantly available C₁ building block carbon dioxide and alkenes has been an unsolved problem in catalysis research, both in academia and industry. Herein, we describe a homogeneous catalyst based on nickel that permits the catalytic synthesis of the industrially highly relevant acrylate sodium acrylate from CO₂, ethylene, and a base, as demonstrated, at this stage, by a turnover number of greater than 10 with respect to the metal.     

Extremes of independent chi-square random vectors

We prove that the componentwise maximum of an i.i.d. triangular array of chi-square random vectors converges in distribution, under appropriate assumptions on the dependence within the vectors and after normalization, to the max-stable Hüsler–Reiss distribution. As a by-product we derive a conditional limit result.     

A high-order full-discretization method using Hermite interpolation for periodic time-delayed differential equations

A high-order full-discretization method(FDM)using Hermite interpolation(HFDM) is proposed and implemented for periodic systems with time delay. Both Lagrange interpolation and Hermite interpolation are used to approximate state values and delayed state values in each discretization step. The transition matrix over a single period is determined and used for stability analysis. The proposed method increases the approximation order of the semidiscretization method and the FDM without increasing the computational time. The convergence, precision, and efficiency of the proposed method are investigated using several Mathieu equations and a complex turning model as examples. Comparison shows that the proposed HFDM converges faster and uses less computational time than existing methods.