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11.
Karl Jug 《Theoretical chemistry accounts》1973,31(1):63-73
A new definition of atomic charges in molecules is presented which conserves charge and dipole moment. It contains the Mulliken and Löwdin definitions as special cases of zero and first order truncations of commutator expansions. The definition allows for a systematic improvement of charges paralleling the improvement of the basis set in the LCAO approximation. We have tested the definition in thirteen selected diatomics and polyatomics in optimal minimal Slater basis set SCF calculations by means of 4G-level Gaussian expansions. The results suggest that the proposed definition is better than either Mulliken's or Löwdin's definition.Presented in part at the E. U. Condon Symposium, Sanibel Island, Florida, 21–27 January 1973. 相似文献
12.
Yoshihiko Ito Yoshinori Inubushi Toru Sugaya Takeo Saegusa 《Journal of organometallic chemistry》1977,137(1):1-9
Reaction of carboxamides with Cu2O in the presence of t-butyl isocyanide gave new chelated copper(I) complexes, which probably are formed by the insertion of t-butyl isocyanide into the coppernitrogen bond of copper(I) amide isonitrile complexes, which were initially produced from the carboxamides and Cu2Ot-butyl isocyanide complex. The same chelated copper(I) complexes were prepared more readily by the reaction of the corresponding N-trimethylsilyl-carboxamides with Cu2Ot-butyl isocyanide complex. Reactions of the copper(I) complexes thus obtained with alkylating agents, such as alkyl halides, alkyl tosylates and triethyloxonium tetrafluoroborate, also were described. 相似文献
13.
14.
《Journal of Dispersion Science and Technology》2013,34(5):585-592
Abstract This article discusses the like‐charge attraction of colloidal spheres close to a charged plate and compares results produced by an electrostatic and a hydrodynamic model with experimental data. Hydrodynamic coupling is shown to be the dominating effect, while the electrostatic influence may often be neglected. Some observations, however, can be explained only by means of a combined electrostatic–hydrodynamic model, which is derived in this work. The combined model is able to predict not only the attractive force between particles of similar charge close to a charged plate but also the change to a purely repulsive force once the sphere‐plate distance is further reduced. This prediction matches qualitatively results of experiments reported in the literature. 相似文献
15.
《Composite Interfaces》2013,20(4-6):447-455
Lanthanide doped sol–gel glasses are an attractive type of luminescent material which can be processed at ambient temperatures. However, it is very difficult to obtain a uniform distribution of the complexes in glass materials because of their strong tendency to cluster formation. This problem can be solved by covalently linking of lanthanide complexes to silica matrix. In our work such materials were obtained by the sol–gel method of hydrolysis and polycondensation of tetramethoxysilane with europium complexes containing trimethoxysilyl groups. For this purpose we synthesized a novel ligand — (N-3-trimethoxysilylpropyl)-N′-1,10-phenanthroline-5-yl-thiocarbamide — and corresponding complexes [Eu(tta)3phen′]Cl3 and [Eu(pta)3phen′]Cl3. Our approach enabled us to simplify the synthetic procedure. A number of uniform samples showing intense luminescence have been obtained and the concentration dependence of their luminescence has been studied. 相似文献
16.
д. A. князеß Е. В. добuэιса Т. д казmснзз 《Isotopes in environmental and health studies》2013,49(4):130-133
Es werden Aufbau, Arbeitsweise und Eigenschaften einer Apparatur beschrieben, mit der natiürliche Tritium-Aktivitäten in Oberflächen- und Grundwässern gemessen werden können. Diese Messungen erfolgen in 4 Arbitsschritten: elektrolytische Anreicherung der natiärlichen Tritium-Konzentrationen, Messung des Anreicherungsfaktors mit einem Flüssigkeitsszintillationszähler, Synthese von Äthan aus dem angereicherten Probenwasser und tritiumfreiem Acetylen, Messung des Probentritiums in Äthan mit einem Proportionalzähler. Die untcre Nachweisgrenze (Meβzeit 48 Studnden, statistischer Fehler 50%) beträgt 1 T.E. 相似文献
17.
The effect of laser irradiation on the optical properties of thermally evaporated Se100?x Te x (x=8, 12, 16) chalcogenide thin films has been studied. The result shows that the irradiation causes a shift in the optical gap. The results have been analyzed on the basis of laser irradiation-induced defects in the film. The width of the tail of localized state in the band gap has been evaluated using the Urbach edge method. As the irradiation time increases, the values of the optical energy gap for all compositions decrease, while tail energy width increases. It is also observed that the optical energy gap decreases with increasing Te content in the alloy. These changes are a consequence of an increment in disorder produced by laser irradiation in the amorphous structure of thin film. 相似文献
18.
Abstract A novel technique for the study of structural damage incurred by single crystal silicon targets during ion implantation is described. The method is based upon copper-decoration of the vacancy rich damaged region, followed by radiochemical measurement of the resulting copper distribution. Utilizing neutron activation, sharply peaked radiocopper profiles are obtained, which are believed to represent the depth distributions of large, relatively immobile defects such as vacancy clusters, voids, or crystalline faults. A more efficient decoration of isolated vacancy-type defects is realized when Wu is employed as a radioisotopic tracer in the decoration step, however, the rapid diffusivity of these smaller species leads to less sharply defined radiocopper profiles. Both the neutron activation and radiotracer modifications of the technique yield damage profiles which are significantly shallower than the corresponding implanted impurity profiles. 相似文献
19.
Régis Brugiere et Pierre Lucasson 《辐射效应与固体损伤》2013,168(1):55-57
The nature of the electron bombarded aluminium electrical recovery process has been studied by combining quenches with irradiations. Measured Frenkel pair formation rates per incident electrons as well as annealing kinetics emphasize the role of impurity interstitial trapping. 相似文献
20.