Quantum conductivity method

Quantum chemical calculations, 172 Quantum chemical method, calculations of the adsorption of water by, 172 Quantum mechanical calculations for the metal-solution interface (Kripsonsov), 174 and water adsorption, 76 Quartz crystal micro-balance, used for electronically conducting polymer formation, 578... 

The mechanisms and reasons of catalytic activity of polyaniline (PANI)-type conducting polymers toward oxygen reduction in acidic and saline solutions are investigated by electrochemical and quantum-chemical methods. The PANI/thermally expanded graphite compositions were developed for realization of fully functional air gas-diffusion electrodes. Principally new concept for creation of rechargeable metal-air batteries with such type of catalysts is proposed. The mockups of primary and rechargeable metal-air batteries with new type of polymer composite catalysts were developed and tested. 

The paper [8] includes results of investigating electron mechanisms of the impact of active particles, radicals, hydrated electrons artificially generated by plasma on the behavior of cyanide complexes of zinc in water solutions. The above investigation was conducted using quantum chemistry methods. Quantum-chemical calculation of electron structure of the complexes Zn(CN)42 4EP-20H- with complete optimization of all geometric parameters [9] was performed. 

If the voltage is high enough, the noise of isolated contacts can be considered as white at frequencies at which the distribution function / fluctuates. This allows us to consider the contacts as independent generators of white noise, whose intensity is determined by the instantaneous distribution function of electrons in the cavity. Based on this time-scale separation, we perform a recursive expansion of higher cumulants of current in terms of its lower cumulants. In the low-frequency limit, the expressions for the third and fourth cumulants coincide with those obtained by quantum-mechanical methods for arbitrary ratio of conductances Gl/Gr and transparencies Pl,r [9]. Very recently, the same recursive relations were obtained as a saddle-point expansion of a stochastic path integral [10]. 

A conformational study of l,2,3-oxathiazole-2-oxide has been conducted using the semiempirical quantum-mechanical method PM-3 (89JCC209). 

First, quantum mechanics methods and the formalism of the theoretical calculation of electrical properties for finite and infinite systems, level of theory implemented such as methods and basis sets, and single molecule conductance of molecular junctions are described. 

Solving the quasi-free electronic behavior in crystals by means of the quantum perturbation method in the first order so prescribing the one-energetic gap in electronic energies associated with two electronic wave functions the valence and the (excited) conducting states, at the level of the first Brillouin zone, respectively ... 

Altogether, impurity states and impurity-trapped excitons define the realm of lanthanide activated solid-state materials. This is a realm where experiment and theory should meet but where the research work conducted is overwhelmingly experimental. Their structure and optical properties are complex and rich. They are a genuine challenge for quantum chemists. What is needed is not massive production of theoretical results, which follow experiments (which, in any case, would probably be very difficult to attain, given the pace of experimental work and sophistication of the theoretical methods apphcable). What is needed is to answer basic questions that cannot be answered by experimental techniques alone so that their electronic structures are mastered beyond simple model and beyond empirical model descriptions, to the point where the intensive and constant search for new materials could count on the ability to predict, which is characteristic of ab initio quantum chemical methods when it is found how to stretch them to the limits of their capabilities. 

Many phenomena in solid-state physics can be understood by resort to energy band calculations. Conductivity trends, photoemission spectra, and optical properties can all be understood by examining the quantum states or energy bands of solids. In addition, electronic structure methods can be used to extract a wide variety of properties such as structural energies, mechanical properties and thennodynamic properties. 

In this chapter, the foundations of equilibrium statistical mechanics are introduced and applied to ideal and weakly interacting systems. The coimection between statistical mechanics and thennodynamics is made by introducing ensemble methods. The role of mechanics, both quantum and classical, is described. In particular, the concept and use of the density of states is utilized. Applications are made to ideal quantum and classical gases, ideal gas of diatomic molecules, photons and the black body radiation, phonons in a hannonic solid, conduction electrons in metals and the Bose—Einstein condensation. Introductory aspects of the density... 

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