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Coordination prediction

Ion Radius Ratio Coordination Predicted from Ratio Observed Coordination Number Theoretical Limiting Radius Ratios... [Pg.119]

Linearization within four tetrads for log K i values (32) with plot resembling that of the diglycolate (55). This is very interesting and may suggest that the steric situation in these two cases is probably the same (only the car-boxylates coordinating ). Predicted log Ki m 8.9. Linearization within the four tetrads for the AHj plot, predicted — aHj Pm 4.45. Gd point is common to the second and third tetrad for both log Kj and AHj. [Pg.34]

Normal or generalized coordinate Predictive correlation coefficient Quadrupole moment Electron density Bond order... [Pg.568]

Akbar et al. [44] suggested using Weber numbers instead of superficial fluid velocities as the two coordinates. The transition lines in Weber number coordinates predict satisfactorily the transitions in relatively large channels (Figure 9.7) [36]. Figure 9.7 shows transition lines proposed by Akbar et al. [44] and experimental data obtained by Warnier (50 x 50 pm ) [45], Damianides and Westwater (i.d. 1.0mm) [46], and Yang... [Pg.219]

The ordinary BO approximate equations failed to predict the proper symmetry allowed transitions in the quasi-JT model whereas the extended BO equation either by including a vector potential in the system Hamiltonian or by multiplying a phase factor onto the basis set can reproduce the so-called exact results obtained by the two-surface diabatic calculation. Thus, the calculated hansition probabilities in the quasi-JT model using the extended BO equations clearly demonshate the GP effect. The multiplication of a phase factor with the adiabatic nuclear wave function is an approximate treatment when the position of the conical intersection does not coincide with the origin of the coordinate axis, as shown by the results of [60]. Moreover, even if the total energy of the system is far below the conical intersection point, transition probabilities in the JT model clearly indicate the importance of the extended BO equation and its necessity. [Pg.80]

The results of the derivation (which is reproduced in Appendix A) are summarized in Figure 7. This figure applies to both reactive and resonance stabilized (such as benzene) systems. The compounds A and B are the reactant and product in a pericyclic reaction, or the two equivalent Kekule structures in an aromatic system. The parameter t, is the reaction coordinate in a pericyclic reaction or the coordinate interchanging two Kekule structures in aromatic (and antiaromatic) systems. The avoided crossing model [26-28] predicts that the two eigenfunctions of the two-state system may be fomred by in-phase and out-of-phase combinations of the noninteracting basic states A) and B). State A) differs from B) by the spin-pairing scheme. [Pg.342]

How to extract from E(qj,t) knowledge about momenta is treated below in Sec. III. A, where the structure of quantum mechanics, the use of operators and wavefunctions to make predictions and interpretations about experimental measurements, and the origin of uncertainty relations such as the well known Heisenberg uncertainty condition dealing with measurements of coordinates and momenta are also treated. [Pg.10]

The measurements are predicted computationally with orbital-based techniques that can compute transition dipole moments (and thus intensities) for transitions between electronic states. VCD is particularly difficult to predict due to the fact that the Born-Oppenheimer approximation is not valid for this property. Thus, there is a choice between using the wave functions computed with the Born-Oppenheimer approximation giving limited accuracy, or very computationally intensive exact computations. Further technical difficulties are encountered due to the gauge dependence of many techniques (dependence on the coordinate system origin). [Pg.113]

In a few cases, where solvent effects are primarily due to the coordination of solute molecules with the solute, the lowest-energy solvent configuration is sufficient to predict the solvation effects. In general, this is a poor way to model solvation effects. [Pg.207]

On the assumption that the pairs of electrons in the valency shell of a bonded atom in a molecule are arranged in a definite way which depends on the number of electron pairs (coordination number), the geometrical arrangement or shape of molecules may be predicted. A multiple bond is regarded as equivalent to a single bond as far as molecular shape is concerned. [Pg.331]

The Maxwell model thus predicts a compliance which increases indefinitely with time. On rectangular coordinates this would be a straight line of slope I/77, and on log-log coordinates a straight line of unit slope, since the exponent of t is 1 in Eq. (3.69). [Pg.170]

As we did in the case of relaxation, we now compare the behavior predicted by the Voigt model—and, for that matter, the Maxwell model—with the behavior of actual polymer samples in a creep experiment. Figure 3.12 shows plots of such experiments for two polymers. The graph is on log-log coordinates and should therefore be compared with Fig. 3.11b. The polymers are polystyrene of molecular weight 6.0 X 10 at a reduced temperature of 100°C and cis-poly-isoprene of molecular weight 6.2 X 10 at a reduced temperature of -30°C. [Pg.170]

The coordinates of thermodynamics do not include time, ie, thermodynamics does not predict rates at which processes take place. It is concerned with equihbrium states and with the effects of temperature, pressure, and composition changes on such states. For example, the equiUbrium yield of a chemical reaction can be calculated for given T and P, but not the time required to approach the equihbrium state. It is however tme that the rate at which a system approaches equihbrium depends directly on its displacement from equihbrium. One can therefore imagine a limiting kind of process that occurs at an infinitesimal rate by virtue of never being displaced more than differentially from its equihbrium state. Such a process may be reversed in direction at any time by an infinitesimal change in external conditions, and is therefore said to be reversible. A system undergoing a reversible process traverses equihbrium states characterized by the thermodynamic coordinates. [Pg.481]

Structure. The CO molecule coordinates in the ways shown diagrammaticaHy in Figure 1. Terminal carbonyls are the most common. Bridging carbonyls are common in most polynuclear metal carbonyls. As depicted, metal—metal bonds also play an important role in polynuclear metal carbonyls. The metal atoms in carbonyl complexes show a strong tendency to use ak their valence orbitals in forming bonds. These include the n + 1)5 and the n + l)p orbitals. As a result, use of the 18-electron rule is successflil in predicting the stmcture of most metal carbonyls. [Pg.63]


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See also in sourсe #XX -- [ Pg.185 ]




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