A Smplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors

We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects around an electron set into a conduction-band Wannier orbital. This is done by allowing the valence orbitals to relax within a self-consistent field (SCF) calculation. The diagonal matrix element of the Hamiltonian leads to a shift of the center of gravity of the conduction band while the off-diagonal matrix elements result in a small reduction of the conduction-electron bandwidth. This calculation is supplemented by the computation of the loss of ground-state correlations due to the blocked Wannier orbital into which the added electron has been placed. The same procedure applies to the removal of an electron, i.e., to the valence bands. But the latter have been calculated previously in some detail and previous results are used to estimate the energy gap in the two materials. The numerical data reported here show that the methods works, in principle, but that some extension of the scheme is also necessary to obtain fully satisfactory results.Dedicated to J.-P. Malrieu on the occasion of his 60th birthday     

Robust Adaptive Identification of Fuzzy Systems with Uncertain Data

This study presents a method of adaptive identification of parameters describing Sugeno fuzzy inference system in presence of bounded disturbances while maintaining the readability and interpretability of the fuzzy model during and after identification. This method do not require any a priori knowledge of a bound on the disturbance and noise and of a bound on the unknown parameters values. The method can be used for the robust and adaptive identification of slowly time varying nonlinear systems using fuzzy inference systems. The suggested method was used to build a fuzzy expert system that approximates the functional relationship between physical fitness and some of the measurable physiological parameters by their real measurements and opinion (human-experiences) of a medical expert.     

Indolo[3,3a,4-gh]chinoline und 10a, 6a-Iminopropano-indolo-[3,3a,4-gh]chinoline. Stereospezifische Synthesen und Umlagerungen. Teil II. 9. Mitteilung über synthetische Indolverbindungen

Alkaline hydrolysis of 1-benzyl-4, 4-dicyanoethyl-5-oxo-1,3,4,5-tetrahydro-benzo-[cd]indole under controlled conditions leads to 4-benzyl-4,6,7,8-tetrahydro-10a, 6a-iminopropanoindolo[3,3a,4-gh]quinoline-9(10H),12-dione ( 2a ), the first representative of such a ring system. Alkylation of this di-lactam affords the N-monoalkyl ( 2b ), the N, N'-dialkyl ( 3 ), and the N, O-dialkyl ( 4 ) derivatives according to the conditions employed. Treatment of compounds such as 2 with sodium in liquid ammonia results in the opening of one of the lactam rings by a stereoelectronically controlled reductive cleavage of the benzylamine bond; subsequent protonation proceeds stereospecifically to give trans-octahydroindolo[3,3a, 4-gh]quinolines (viz. 5 ). The NMR. spectra and the mechanism of the reductive ring opening are discussed.     

Über das Fluoreszenzthermochrome Acetonitrilo-Kupferjodid mit Dibenzo-18-Krone-6

About the Fluorescence Thermochromism of Acetonitrile Copper Iodide with Dibenzo-18-Crown-6 Copper iodide reacts in actonitrile solution with dibenzo-18-crown-6 to form a compound,(CuJ)₄(CH₃CN)₄(db-18-c-6), which fluoresces yellow at 298K, but pink at 77 K. It decomposes at 55.3°C. (5 Torr) by lost of acetonitrile and a heterogeneous mixture of copper iodide and polyether results. In absence of dibenzo-18-crown-6, copper iodide forms with acetonitrile a heterogeneous mixture of copper iodide and polyether results. In absence of dibenzo-18-crown-6, copper iodide forms with acetonitrile a solvate CuJ. CH₃CN. It also shows fluorescence thermochromism (yellow at 298 K, but green at 77 k) but decomposes at 0°C and 760 Torr. The luminescences pectra of the macrocyclic polyether complex at 298 K is redshifted. This probably results from intersection between the crown and the acetonitrile copper iodide.     

Effects of allylic and homoallylic substituents on the ring closing metathesis reaction used to synthesise simplified eleuthesides

During the course of our synthetic studies towards simplified eleuthesides, we have found that p-methoxyphenyl (PMP) protected allylic alcohols are compatible with the RCM reaction and can give better yields than the corresponding free allylic alcohols.     

Energy-adjustedab initio pseudopotentials for the second and third row transition elements

Summary Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M^(Z–28)+-core orbitals of the second row transition elements and the M^(Z–60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results.