Parabolic pair

The integral under the heat capacity curve is an energy (or enthalpy as the case may be) and is more or less independent of the details of the model. The quasi-chemical treatment improved the heat capacity curve, making it sharper and narrower than the mean-field result, but it still remained finite at the critical point. Further improvements were made by Bethe with a second approximation, and by Kirkwood (1938). Figure A2.5.21 compares the various theoretical calculations [6]. These modifications lead to somewhat lower values of the critical temperature, which could be related to a flattening of the coexistence curve. Moreover, and perhaps more important, they show that a short-range order persists to higher temperatures, as it must because of the preference for unlike pairs the excess heat capacity shows a discontinuity, but it does not drop to zero as mean-field theories predict. Unfortunately these improvements are still analytic and in the vicinity of the critical point still yield a parabolic coexistence curve and a finite heat capacity just as the mean-field treatments do. 

All Np states belonging to the Pth sub-space interact strongly with each other in the sense that each pair of consecutive states have at least one point where they form a Landau-Zener type interaction. In other words, all j = I,... At/> — I form at least at one point in configuration space, a conical (parabolical) intersection. 

In these equations, Dmax is the larger of the summed values of STERIMOL parameters, Bj, for the opposite pair 68). It expresses the maximum total width of substituents. The coefficients of the ct° terms in Eqs. 37 to 39 were virtually equal to that in Eq. 40. This means that the a° terms essentially represent the hydrolytic reactivity of an ester itself and are virtually independent of cyclodextrin catalysis. The catalytic effect of cyclodextrin is only involved in the Dmax term. Interestingly, the coefficient of Draax was negative in Eq. 37 and positive in Eq. 38. This fact indicates that bulky substituents at the meta position are favorable, while those at the para position unfavorable, for the rate acceleration in the (S-cyclodextrin catalysis. Similar results have been obtained for a-cyclodextrin catalysis, but not for (S-cyclodextrin catalysis, by Silipo and Hansch described above. Equation 39 suggests the existence of an optimum diameter for the proper fit of m-substituents in the cavity of a-cyclodextrin. The optimum Dmax value was estimated from Eq. 39 as 4.4 A, which is approximately equivalent to the diameter of the a-cyclodextrin cavity. The situation is shown in Fig. 8. A similar parabolic relationship would be obtained for (5-cyclodextrin catalysis, too, if the correlation analysis involved phenyl acetates with such bulky substituents that they cannot be included within the (5-cyclodextrin cavity. 

In terms of transient behaviors, the most important parameters are the fluid compressibility and the viscous losses. In most field problems the inertia term is small compared with other terms in Eq. (128), and it is sometimes omitted in the analysis of natural gas transient flows (G4). Equations (123) and (128) constitute a pair of partial differential equations with p and W as dependent variables and t and x as independent variables. The equations are hyperbolic as shown, but become parabolic if the inertia term is omitted from Eq. (128). As we shall see later, the hyperbolic form must be retained if the method of characteristics (Section V,B,1) is to be used in the solution. 

Harris et al. also employed a less-known CCK procedure, which Meehl and Yonce (1996) named SQUABAC, but the authors referred to as the Parabolic Function Method. Two SQUABAC analyses were performed, one with the PCL-R total score as the input variable and criminal recidivism as the output variable, and another with adult criminal history and recidivism as input and output variables, respectively. Recidivism history was paired with the two potential taxon indicators because it is a conceptually related but distinct variable. It is expected to be a valid indicator of the taxon, but it is not redundant with other indicators, thus nuisance correlations should not be a problem. 

Fig. 5.1 A schematic projection of the 3n dimensional (per molecule) potential energy surface for intermolecular interaction. Lennard-Jones potential energy is plotted against molecule-molecule separation in one plane, the shifts in the position of the minimum and the curvature of an internal molecular vibration in the other. The heavy upper curve, a, represents the gas-gas pair interaction, the lower heavy curve, p, measures condensation. The lighter parabolic curves show the internal vibration in the dilute gas, the gas dimer, and the condensed phase. For the CH symmetric stretch of methane (3143.7 cm-1) at 300 K, RT corresponds to 8% of the oscillator zpe, and 210% of the LJ well depth for the gas-gas dimer (Van Hook, W. A., Rebelo, L. P. N. and Wolfsberg, M. /. Phys. Chem. A 105, 9284 (2001))...

CT-VPP-REDOR) or the pulse duration fp (CT-VPD-REDOR) then produces CT-REDOR curves, from which the second moment may be evaluated with distinctively superior accuracy as compared to the values obtained from a parabolic fit to the conventional REDOR data. When restricting the experiment to short dipolar evolution times, the two-spin approximation may be applied for the data analysis, which proves to be especially attractive for amorphous solids, for which the exact spin geometry is unknovm. The data presented on the model compoimds illustrate the various facets of CT-REDOR NMR spectroscopy. First application examples, namely, the evaluation of the heteronuclear Li-Ti dipolar couplings within the garnet structure of Li5La3Nb20i2, the determi-nation of the intemuclear B- P distance in frustrated Lewis pairs, the analysis of Na- F dipolar interaction in fluormica or Na- P... 

The interesting question is to enumerate, if possible, those elementary (R,q)gen-polycycles. Call an (R, q)gen-polycycle elliptic, parabolic, or hyperbolic if the number i + T — i (where r = max C/ i) is positive, zero, or negative, respectively. In Theorem 7.2.1, we will see that the number of elementary (r, hyperbolic pairs (r, q). But in [DeStOl] and [DeSt02b], all elliptic elementary (r, [Pg.76]

Figure 4 The dependence of the elements of the BLOSUM62 substitution matrix on the interaction energies between amino acid residues (approximated by the Miyazawa-Jernigan parameter). Top chart. Only nonsynonymous substitutions are presented. The curved line represents the parabolic fit to highlight the nonmonotonic nature of the plot. Bottom chart. Blowup of the right upper corner of the top chart. Amino acid pairs are labeled, and pairs of amino acids that can contribute to positive and negative components of design are shown.

Parabolic focal conics are a special case of generic focal conic defects, which are composed of layers curved to form toroidal surfaces called Dupin cyclides (see Fig. 10-31). Each such structure contains a pair of disclination lines—one an ellipse and the other... 

Using the MCY potential at constant pressure and temperature the system became structurally unstable as described in ref. [74], even though the first nearest neighbour distance was preserved at about 2.9 A. A considerable distribution was found for the local tetrahedral symmetry. This behaviour is reasonable since a simple 6-12 potential has no preference for a tetrahedral ly bonded structure. However, with a fixed cell volume the simulation became stable. Nearest neighbour molecules move within the energy minimum created by the pair-potential and the pair-wise additive electrostatic forces. At low temperatures, these molecules only sample the parabolic part of the potential... 

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