New suggestion for electronic structure of the ground state of ozone

Determination of electronic structure of ozone related geometry is the main subject in this research. The proposed electronic structure must satisfy the experimental geometry, explain the excellent oxidizing properties of ozone, and can also explain the capability of additional reaction with unsaturated hydrocarbons. The potential energy surface of singlet and triplet state of ozone has been studied in order to check the correctness of the proposed structure. The proposed electronic structure of ozone is capable of explaining the oxidizing behavior of ozone in visible wavelength (daylight) 430–700 nm. For comparison, the other proposed structure of ozone in literature such as Pauling, Linnett and Weinhold has also been discussed. The main method used in this research is well-known density functional procedure, B3LYP, which takes the electron correlation aspect into consideration. The polarization and diffused functions are included in the basis set, 6-311++G**. The obtained geometry is a bent and cumulated double bond with inter-bond angle 118.42° (1.39%), and bond length 1.256 Å (1.72%). The obtained results revealed that frontier orbital theory is a proper tool for explaining the addition reaction.     

Synthesis of N-Vinyloxyalkyl Imines

Russian Journal of Organic Chemistry -     

Recovering Beam Search: Enhancing the Beam Search Approach for Combinatorial Optimization Problems

A hybrid heuristic method for combinatorial optimization problems is proposed that combines different classical techniques such as tree search procedures, bounding schemes and local search. The proposed method enhances the classic beam search approach by applying to each partial solution corresponding to a node selected by the beam, a further test that checks whether the current partial solution is dominated by another partial solution at the same level of the search tree. If this is the case, the latter solution becomes the new current partial solution. This step allows to partially recover from previous wrong decisions of the beam search procedure and can be seen as a local search step on the partial solution. We present here the application to two well known combinatorial optimization problems: the two-machine total completion time flow shop scheduling problem and the uncapacitated p-median location problem. In both cases the method strongly improves the performances with respect to the basic beam search approach and is competitive with the state of the art heuristics.     

A Hybrid Improvement Heuristic for the One-Dimensional Bin Packing Problem

We propose in this work a hybrid improvement procedure for the bin packing problem. This heuristic has several features: the use of lower bounding strategies; the generation of initial solutions by reference to the dual min-max problem; the use of load redistribution based on dominance, differencing, and unbalancing; and the inclusion of an improvement process utilizing tabu search. Encouraging results have been obtained for a very wide range of benchmark instances, illustrating the robustness of the algorithm. The hybrid improvement procedure compares favourably with all other heuristics in the literature. It improved the best known solutions for many of the benchmark instances and found the largest number of optimal solutions with respect to the other available approximate algorithms.     

Thin film synthesis and the influence of irradiation-induced defects on the superconductivity of La1.8Sr0.2CuO4

Thin superconducting films of La_1.8Sr_0.2CuO₄ have been prepared by magnetron sputter deposition and subsequent temperature treatment. The composition of the films has been determined by Rutherford backscattering and the structure by thin film X-ray diffraction. The onset of superconductivity was about 32 K and the midpoint near 28 K. Defect production in the films by He ion bombardment revealed a drasticT _c reduction with a sensitivity similar to that observed in the Chevrel phases. Oxygen implantation and subsequent annealing led to an enhancement of theT _c onset.     

The Convergence and Stability of Splitting Finite-Difference Schemes for Nonlinear Evolutionary Equations

We consider a splitting finite-difference scheme for an initial-boundary value problem for a two-dimensional nonlinear evolutionary equation. The problem is split into nonlinear and linear parts. The linear part is also split into locally one-dimensional equations. We prove the convergence and stability of the scheme in L ₂ and C norms. Printed in Lietuvos Matematikos Rinkinys, Vol. 45, No. 3, pp. 413–434, July–September, 2005.