Observed and calculated

As discussed in Chapter 3, at moderate pressures, vapor-phase nonideality is usually small in comparison to liquid-phase nonideality. However, when associating carboxylic acids are present, vapor-phase nonideality may dominate. These acids dimerize appreciably in the vapor phase even at low pressures fugacity coefficients are well removed from unity. To illustrate. Figures 8 and 9 show observed and calculated vapor-liquid equilibria for two systems containing an associating component. 

Figure 16 shows observed and calculated VLE and LLE for the system benzene-water-ethanol. In this unusually fortunate case, predictions based on the binary data alone (dashed line) are in good agreement with the experimental ternary data. Several factors contribute to this good agreement VLE data for the mis-... 

Figure Bl.26.17. (a) Observed and calculated ellipsometric [A(1), T(>l)] spectra for the Y2O3 film on vitreous silica. Angle of incidence 75°. (b) Best-fit model of the Y2O3 film on vitreous silica (Chindaudom P and Vedam K 1994 Physics of Thin Films vol 19, ed K Vedam (New York Academic) p 191).

Figure 7-3 Binding energies [kj/mol] of some drugs (observed and calculated ai erage values].

Vcaic,i is obtained by feeding the appropriate r,- value into the regression equation. Anothe common squared term is the residual sum of squares (RSS), which is the sum of square of the differences between the observed and calculated y values. TSS is equal to the sur of RSS and ESS. The is then given by ... 

For the nitration of the very weak base, acetophenone, there is reasonable agreement between observed and calculated activation parameters, and there is no doubt that nitration of the free base occurs at acidities below that of maximum rate. In this case the equilibrium concentration of free base is much greater than in the examples just discussed and there is no question of reaction upon encounter. ... 

Observed and calculated bands and their location in the ring are shown in Table VIl-2. 

Likewise, quantum mechanical calculation succeeds in giving a theoretical explanation of some facts that the resonance theory could not explain, for example, why bis(pyridine-2)monomethine cyanine and bis(pyridine-4)monomethine cyanine possess the same lowest energy transition contrary to the 2,2 - and 2,4 -quinoline monomethine dyes, together with a molecular coefficient extinction lower than that of the 4,4 -quinoline dye (11). Calculation shows also that there is no theoretical reason for observing a relationship between and pK in a large series of dyes with different nuclei as it has been postulated, even if limited observations and calculations in short homogeneous series could lead to this conclusion (105). 

Monomeric neutral SO4 can be obtained by reaction of SO3 and atomic oxygen photolysis of S03/ozone mixtures also yields monomeric SO4, which can be isolated by inert-gas matrix techniques at low temperatures (15-78 K). Vibration spectroscopy indicates either an open peroxo Cj structure or a closed peroxo C2v structure, the former being preferred by the most recent study, on the basis of agreement between observed and calculated frequencies and reasonable values for the force constants ... 

Fig. 8.93 Observed and calculated values of the threshold net section stresses for stress corrosion cracking of a C-Mn steel after various prior deformations and ageing treatments...

Observed and Calculated Rate Constants for Second-Order Gas-Phase Reactions... 

Madame Ivirstine Meyer (1900) has shown that the discrepancies are not to be explained by errors in the critical data the law of corresponding states can be tested without making use of these constants, and differences between the observed and calculated magnitudes are still apparent. D. Berthelot (Journ. de Phys., 1903) has deduced some new equations. 

Equation (8) was found to give results in good agreement with experiment by vaiTt Hoff (1885), van Deventer and van der Stadt (1892), and Noyes and Sammet (1903). An agreement between the observed and calculated values of A implies that the solute has a normal molecular weight in solution. 

It is also well known that different polymorphic forms can present largely different crystallite moduli along the chain axis (both observed and calculated). These differences can be large if large variations in the chain conformations are involved, and can have a significant influence on the bulk properties... 

Fig. 9. Observed and calculated spin alignment spectra of solid HMT showing the influence of the tetrahedral jump motion for long mixing times t2 > rc. Note the strong influence of the evolution time r, on the line shape...

Fig. 25. Observed and calculated 2H spectra for the crystalline regions of drawn (k m 9) linear polyethylene for various angles of p0 between the draw direction and the magnetic field B0...

Fig. 29. Observed and calculated 2H NMR spectra for the mesogenic groups of a) the nematic (m = 2), b) the smectic (m = 6) liquid crystalline polymer in the glassy state, showing the line shape changes due to the freezing of the jump motion of the labelled phenyl ring. The exchange frequency corresponds to the centre of the distribution of correlation times. Note that the order parameters are different, S = 0.65 in the frozen nematic, and S = 0.85 in the frozen smectic system, respectively...

The Alkaline-Earth Oxides, etc.—The observed and calculated inter-atomic distances for the alkaline-earth oxides, sulfides, selenides and tellurides are given in Table VIII. Except for the magnesium com-... 

The verification of the suggested structures by the comparison of the observed and calculated intensities of reflection of x-rays has been begun. So far the calculations have been carried out for 18 even orders of re-... 

Observed and Calculated Intensities of Reflection from (001) of Fuchsite... 

Each oxygen ion is then nearly equidistant from four cations. Making the four (Mn, Fe)—O distances equal, values of the parameters are predicted which lead to good agreement between observed and calculated intensities of reflection from a large number of planes. The structure found for bixbyite has... 

Observed and calculated intensities of reflections on two oscillation photographs, one of which is reproduced in Fig. 5, are given in Table III. The first number below each set of indices (hkl) is the visually estimated observed intensity, and the second the intensity calculated by the usual Bade-methode formula with the use of the Pauling-Sherman /0-values1), the Lorentz and polarization factors being included and the temperature factor omitted. No correction for position on the film has been made. It is seen that the agreement is satisfactory for most of the... 

The agreement between observed and calculated intensities is shown in Tables I and II. 

Table IV. Observed and calculated intensities of reflection on oscillation photograph from (100) with [001] as axis. Equator...

The observed and calculated values of F for prism planes are given in Table 2. 

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