نتایج جستجو برای: hückel model
تعداد نتایج: 2104715 فیلتر نتایج به سال:
We study the free energy of a heavy quark-antiquark pair in a thermal medium. We constuct a simple ansatz for the free energy for two quark flavors motivated by the Debye-Hückel theory of screening. PACS. 11.15.Ha, 12.38.Mh, 25.75.Nq
over the past decades a number of approaches have been applied for forecasting mortality. in 1992, a new method for long-run forecast of the level and age pattern of mortality was published by lee and carter. this method was welcomed by many authors so it was extended through a wider class of generalized, parametric and nonlinear model. this model represents one of the most influential recent d...
The physiological ligands for Na,K-ATPase (the Na,K-pump) are ions, and electrostatic forces, that could be revealed by their ionic strength dependence, are therefore expected to be important for their reaction with the enzyme. We found that the affinities for ADP3-, eosine2-, p-nitrophenylphosphate, and V(max) for Na,K-ATPase and K+-activated p-nitrophenylphosphatase activity, were all decreas...
Let G be a graph on n vertices with r := bn/2c and let λ1 ≥ · · · ≥ λn be adjacency eigenvalues of G. Then the Hückel energy of G, HE(G), is defined as HE(G) = ( 2 Pr i=1 λi, if n = 2r; 2 Pr i=1 λi + λr+1, if n = 2r + 1. The concept of Hückel energy was introduced by Coulson as it gives a good approximation for the π-electron energy of molecular graphs. We obtain two upper bounds and a lower bo...
Near-critical thermodynamics in the hard-sphere (1, 1) electrolyte is well described, at a classical level, by Debye-Hückel (DH) theory with s1, 2d ion pairing and dipolar-pair-ionic-fluid coupling. But DH-based theories do not address density fluctuations. Here density correlations are obtained by functional differentiation of DH theory generalized to nonuniform densities of various species. T...
It is shown that the Coulomb energy U of fully ionized ionic mixture can be written as a sum over partial contributions of ion species j: U = T ∑ j Nju(Γj , yj) (generalized linear mixing rule). In contrast to the traditional linear mixing rule ULM = T ∑ j NjuOCP(Γj), applicable for strong coupling, the partial contribution function u depends not only on Γj , but on an additional parameter yj =...
The condensation reaction of fused dithienothiophene (DTT) diol with a core-modified tripyrrane led to the formation of acid and its concentration dependent products, sapphyrin and heptaphyrin. The single crystal X-ray analysis of sulphur and selenium heptaphyrin exhibits planar conformation owing to fusion. The experimental and theoretical calculations revealed the antiaromatic electronic stru...
We study the equations of a two dimensional incompressible Newtonian fluid coupled with a dispersive parabolic-elliptic system on bounded domains. Global in time weak solutions are shown to exist and converge with a rate to the stationary solution for L 2 initial data. This paper extends and improves on a body of work surrounding the Debye-Hückel system to the hydrodyanamical case.
A new theoretical model based on the local composition concept (TNRF-mNRTL model) was proposed to express the short-range contribution of the excess Gibbs energy for the solutions containing polymer and electrolyte. This contribution of interaction along with the long-range contribution of interaction (Pitzer-Debye-Hückel equation), configurational entropy of mixing (Flory-Huggins relation)...
The first excited $$J^{\pi }=0^+$$ state of $$^{12}$$ C, the so-called Hoyle state, plays an essential role in a triple- $$\alpha $$ ( $$^{4}$$ He) reaction, which is main contributor to synthesis C burning star. We investigate Coulomb screening effects on energy shift thermal plasma environment using precise three- model calculations. effect between clusters taken into account within Debye-Hüc...
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