Localized transition model

Figure 8. The Localized Transition Model for TL emission from oligoclase feldspar. The TL signal appears near 280°C.

Conventional CA models are defined on particular lattice-networks, the sites of which are populated with discrete-valued dynamic elements evolving under certain local transition functions. Such a network with N sites is simply a general (undirected) graph G of size N and is completely defined by the NxN) connectivity matrix... 

The energy of the localized transition state for the ortho route (uncatalyzed reaction) is 14kcal/mol higher than that of the meta channel. Therefore, the ortho channel can be excluded. Unlike the uncatalyzed transformation, the TADDOL-catalyzed HDA reaction exhibited a clear energetic preference for the endo- over the exo-approach. Thus, only endo transition states were considered. The number of possible reaction paths/transition states is thus reduced from eight to two, namely endo-approach with re- or si-face attack of the model diene to the activated benzaldehyde. 

Table A9-2 Key Bond Distances in Transition States for Organic Reactions. Local Density Models... 

The main difference between metals and polymers is related to the fact that transitions from one state to another in polymers occur (as a result of changing of environmental conditions, primarily temperature) not as jumps but continuously. This leads to the absence of a clearly defined line or transition front. Additionally, because of die low heat and temperature conductivity of polymeric materials, a change in material properties may take place over a large volume,or even simultaneously throughout the whole mass of an article, although the local transition rates and degrees of conversion may be different. Thus it is necessary to develop a macrokinetic model of the transition. This model must describe the combined effects of non-stationary heat transfer and reaction kinetics and is used to determine the temperature and conversion fields. 

External stress, locally applied, can have nonlocal static effects in ferroelastics (see Fig. 4 of Ref. [7]). Dynamical evolution of strains under local external stress can show striking time-dependent patterns such as elastic photocopying of the applied deformations, in an expanding texture (see Fig.5 of Ref. [8]). Since charges and spins can couple linearly to strain, they are like internal (unit-cell) local stresses, and one might expect extended strain response in all (compatibility-linked) strain-tensor components. Quadratic coupling is like a local transition temperature. The model we consider is a (scalar) free energy density term... 

In most instances, the magnetic structure of a compound can be understood to be based on interacting localized spin centers, such as classical 3d/4d/5d transition metal ions and 4f lanthanide or 5f actinide cations with unpaired electrons. Note that while the assumption of localized moments is valid for many compounds comprising such spin centers, even partial electron delocalization in mixed-valence coordination compounds renders many localized spin models inapplicable. 

Go N, Abe H (1981) Noninteracting local-structure model of folding and unfolding transition in globular proteins. I. formulation, Biopolymers 20 991-1011... 

The density dependence of the spectral red shifts for both SCW and SCA at intermediate to low densities is somewhat more pronounced than that experimentally measured. Unlike some reported experimental data, there are apparently no noticeable changes in the density dependence of the spectral band maximum as the localization transition is crossed. At any rate, the overall quality of agreement is comparable to that found at room temperature, which reveals a remarkable performance of the adopted model in view of the simplicity of the interaction potentials, the fact that there are no adjustable parameters, and the wide variety of supercritical... 

In the present paper, we show that it is possible to calculate both vibrational and electronic transitions of H2SO4 with an accuracy that is useful in atmospheric simulations. We calculate the absorption cross sections from the infrared to the vacuum UV region. In Section 2 we describe the vibrational local mode model used to calculate OH-stretching and SOH-bending vibrational transitions as well as their combinations and overtones [42-44]. This model provides frequencies and intensities of the dominant vibrational transitions from the infrared to the visible region. In Section 3 we present vertical excitation energies and oscillator strengths of the electronic transitions calculated with coupled cluster response theory. These coupled cluster calculations provide us with an accurate estimate of the lowest... 

In the present paper we calculate frequencies and intensities of OH-stretching and SOH-bending vibrational transitions as well as their combinations and overtones— the dominant vibrational transitions from 1000 cm to 20000 cm . The vibrational calculation is based on the harmonically coupled anharmonic oscillator (HCAO) local mode model [42-44] combined with ab initio calculated dipole moment functions [50]. This local mode method has been successful in the calculation of OH- and CH-stretching overtone spectra [19,51,52], The local mode parameters, frequency and anharmonicity, are obtained either from the observed experimental transitions or calculated ab initio [53-56]. 

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