Comparison of calculated and

Computer codes are used for the calculational procedures which provide highly detailed data, eg, the Ruby code (70). Rapid, short-form methods yielding very good first approximations, such as the Kamlet equations, are also available (71—74). Both modeling approaches show good agreement with experimental data obtained ia measures of performance. A comparison of calculated and experimental explosive detonation velocities is shown ia Table 5. 

There were also several calculations of geometrical parameters, dipole moment and energy of oxaziridine 71MI50800). Since the parent compound of oxaziridines is unknown, comparison of calculated and experimental values is still lacking. 

Figure 8.15. Comparison of calculation and experiment for dynamic fragmentation of steel cylinders.

Figure 9.21. Comparison of calculational and experimental results for plate impact test.

Table 4.4. Comparison of Calculated and Observed A// for Some Reactions"...

Fig. 8.8 Comparison of calculated and experimental crack velocities as a function of strain rate for a ferritic steel exposed to 1 n Na2C03 + 1 n NaHCOj at —650mV(SCE) and 75°C...

A considerable variety of experimental methods has been applied to the problem of determining numerical values for barriers hindering internal rotation. One of the oldest and most successful has been the comparison of calculated and observed thermodynamic quantities such as heat capacity and entropy.27 Statistical mechanics provides the theoretical framework for the calculation of thermodynamic quantities of gaseous molecules when the mass, principal moments of inertia, and vibration frequencies are known, at least for molecules showing no internal rotation. The theory has been extended to many cases in which hindered internal rotation is... 

The dilated van Laar model is readily generalized to the multicomponent case, as discussed in detail elsewhere (C3, C4). The important technical advantage of the generalization is that it permits good estimates to be made of multicomponent phase behavior using only experimental data obtained for binary systems. For example, Fig. 14 presents a comparison of calculated and observed -factors for the methane-propane-n-pentane system at conditions close to the critical.7... 

Comparison of Calculated and Observed Intensities of Reflection for Be40-... 

Comparison of calculated and experimental data. Since the homologous series of adducts of the type Et3Al—E(Tms)3 (E = P 28, As 29, Sb 15, Bi 14) has been structurally characterized by single crystal X-ray diffraction, their structures and thermodynamic stabilities were calculated to allow a comparison between experimental and theoretical data (Table 7). 

Fig. 4. Effect of solid holdup on gas holdup at Fig. 5. Comparison of calculated and measured different superficial gas velocities gas holdup...

For a univalent counterion the charge density parameter X was found to be A = 1.551a where a value of 7 = 1.06 was employed because of the degree of esterification of the methyl ester of PGA ( 5.34 per cent). A comparison of calculated and experimental values of i,pK -pKl) at different degrees of dissociation is shown in Fig. 2. For pK the values from Table 2 were used. 

Fig. 5.7 Comparison of calculated and measured Fe quadrupole splittings. Nuclear quadrupole moments of 0.158 bam (nonrelativistic DFT) and 0.156 bam (ZORA) were used in the calculations (taken from [25])...

Fig. 7.22 Comparison of calculated and observed (x-ray) mean N-C(a)-C bond angles for oligopeptides. Regions of and , of the most populated regions (N>3) of a set of oligopeptides selected as described in the reference quoted above.

Figure 14.2 Comparison of calculated and measured hardnesses of non-silicate glasses (after Yamane and Mackenzie, 1974).

Detailed comparison of calculated and experimental results for the variation of the escape probability with the external field in Lar, LKr, and LXe has been made by Mozumder (1995a, b, 1996) using the data on LET, W value, mobility, and so forth. Experiments are with MeV electrons or beta-emitters having minimum LET in these liquids. The external field generally does not have any preferred direction relative to the track axis. Mozumder (1995a) argues that in such... 

Comparison of calculated and experimental values of dipole moments reveals the possibility of a conformational equilibrium between two chairlike conformations, the phosphorus lone electron pair being equatorial in the major conformer according to NMR data. The prevailing conformer (85%) of 1,3,2,5-dioxasilaphosphorinane sulfide 37 has an axial phenyl group at phosphorus (Fig. 1). 

Table 2 Comparison of Calculated and Experimentally Determined Values of RHo for Mixtures of Substances...

A. Geometry of Betaine Molecules (+>E15-C-E14-S( K Comparison of Calculated and X-ray Data... 

Figure 7. Continued. C. Comparison of calculated and observed LEED patterns. Continued on next page.

Figure 10. Comparison of calculated and observed adsorption densities for Cd(II) adsorption on OI-AI2O3. A single set of Kurbatov coefficients is used for the entire range of adsorption densities.

Figure 2. Comparison of calculated and experimental partial pressures...

Because a few errors were found in the original article complete expressions for activity coefficients are given in the appendix. BEUTIER took H, K, Aaa parameter from the earlier EDWARDS et al. (2) work. A new treatment of ternary data is presented u-sing H, K, Aaa parameters from the newer EDWARDS et al. (10) work. All parameters necessary in the calculation are listed in tables 2. a, b, c. Numerical results and comparison of calculated and experimental partial pressures are given in tables 3. a, b for a few typical data sets. In this work deviations to ideality in the vapor phase are calculated according to NOTHNAGEL et al. (5). 

Table 3. b. Summury of Comparison of Calculated and Experimental Results... 

A comparison of calculated and experimental values of vapour pressure and saturated liquid and vapour volumes at various temperatures is shown in Table 2. The water composition in the liquid phase and the corresponding degree of association,... 

Comparison of Calculated and Experimental Data of Vapour Pressure Ps and Saturated Liquid and Gas Volumes, V and Vg... 

A very sensitive test of the model is the comparison of calculated and observed structure functions this is shown in Figs. F and G. Note that the central force model yields the characteristic double peak in sh(s) near 2.5 A-1. That the theoretical curve oscillates with greater amplitude than the experimental data indicates that the predicted distribution of near neighbor 00 separations is too narrow. The comparison with neutron diffraction data shows that the theoretical... 

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