Optimization contour diagram

Figure 8. (a) Pulse sequence resulting from optimization of the control field to generate H in the same reaction as studied in Fig. 6. (6) The Husimi transform of the pulse sequence shown in (a). (c) Time dependence of the norms of the ground-state and excited-state populations as a result of application of the pulse sequence shown in (a). Absolute value of the ground-state wave function at 1500 au (37.5 fs) propagated under the pulse sequence shown in (a), shown superposed on a contour diagram of the ground-state potential energy surface. (From D. J. Tannor and Y. Jin, in Mode Selective Chemistry, B. Pullman, J. Jortner, and R. D. Levine, Eds. Kluwer, Dordrecht, 1991.)...

Fig. 15.11. Potential energy contour diagram for [HO-CHs-F] fragmentation as a function of the C-F distance and the O-C-F angle. The remaining coordinates are optimized at each point on the PES. Adapted from Ref [121].

Figure 3.8 Potential energy contour diagram for the C + CHjCij, CI3CH3 + Clf reaction in terms of the two C—Cl distances in a skewed axis representation. The remaining coordinates are set equal to their optimized values at each set of C—Cl and C—CI5 distances. Solid and dotted contour lines are at 5 and 15 kcal/mol intervals, respectively (Choetal., 1992).

Figure 10.7 Optimized geometry (upper panels) and orbital contour diagrams for leading push -type ( c —

Figure 3.1 Schematic representations of a) a water molecule orientation near a nonpolar CHs-group, which is optimal if none of the hydrogen atoms or electron pairs is directed toward the nonpolar group ( = 0) b) contour line diagrams of three polar molecules with the first inner line of a solvation energy o/O kcal/mol, the second line of 1 kcal, the third line of 2 kcal/mol e/c and c) of the hydrophobic effect. Upon association of hydrophobic particles water or other solvent molecules are released. Entropy grows.

The yield, transformed back to the original variables, is given as a contour plot in figure 7.3 (solid lines). The process may be optimized by reference to the diagram, to give maximum yield. 

The composition of mixed mobile phases for ternary or quaternary isoselective gradient elution can be optimized using overlapping resolution mapping strategy to adjust optimum separation selectivity based on seven or more initial experiments with solvent mixtures of approximately equal elution strengths. Based on the retention data from the initial experiments, either 3-D diagrams or contour resolution... 

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