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for Industrial-Academic Cooperation by John R. Sabin and Erkki Brändas (Eds.)

By John R. Sabin and Erkki Brändas (Eds.)

Advances in Quantum Chemistry offers surveys of present advancements during this swiftly constructing box that falls among the traditionally confirmed parts of arithmetic, physics, chemistry, and biology. With invited experiences written by means of prime overseas researchers, every one offering new effects, it offers a unmarried car for following growth during this interdisciplinary zone. This quantity matters the lawsuits of the 4th foreign convention at the DV-X?? technique. the point of interest is on key problems with fabrics technological know-how, surfaces, barriers, defects, metals, ceramics and natural fabrics and spectroscopy. The DV-X?? strategy is a Density Functional-like improvement, which has reached an extraordinary theoretical and sensible sophistication in Japan and Korea. * publishes articles, invited stories and court cases of significant overseas meetings and workshops * written by means of best foreign researchers in quantum and theoretical chemistry * highlights very important interdisciplinary advancements

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However, this is not practical because of long time consumption for calculation. As a solution to this problem we have tried the application of Madelung potential [2] to the semiconductor crystals. Till now, the trial has not been carried out in the semiconductor crystals to our knowledge except our presentation at the fourth international conference on DV-Xa method (2006) [3]. The difficulty in the application to the semiconductor crystals might be related with a kind of a sea with 7 electronic charges used in the Madelung potential technique.

These are typical Haldane gap materials, which include the N3-bridging ligand. 1) for NINAZ, NDMAZ, and NDMAP, respectively. From the analysis of the X-ray diffraction data, the distance between two adjacent Ni ˚ , which we suggest is too far to allow ions along the Haldane 1D chain is about 6 A any antiferromagnetic interaction directly between them. The typical interatomic ˚ . In distance between two antiferromagnetic interaction spins is about 2–3 A addition, the structural differences between these three compounds are very small, suggesting that there is no possibility for the strong super-exchange interaction between two Ni ions through NÀ 3 bridging ligands to take place.

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