Energy profile models

Fig. 9 A general schematic showing the effect of F on the PES on which a molecule moves as described in the tilted potential energy profile model. The black curve illustrates the change in energy along the reaction coordinate in the absence of an external force. The labels R, TS, and P indicate the positions of the zero-F reactants, transition state, and products along this reaction coordinate, respectively. The red curve is obtained by adding -FR to the zero-F energies. The addition of this work term lowers the barrier relative to its value in the absence of applied F. The application of F also shifts the locations of R, TS, and P from their zero-F positions, but otherwise this model assumes the series structures comprising the reaction coordinate in the absence and presence of F are identical...

PEP theory has also been applied to modelling the free energy profiles of reactions in solution. An important example is the solvent effect on the SN2 reaction... 

It is well known that the energy profiles of Compton scattered X-rays in solids provide a lot of important information about the electronic structures [1], The application of the Compton scattering method to high pressure has attracted a lot of attention since the extremely intense X-rays was obtained from a synchrotron radiation (SR) source. Lithium with three electrons per atom (one conduction electron and two core electrons) is the most elementary metal available for both theoretical and experimental studies. Until now there have been a lot of works not only at ambient pressure but also at high pressure because its electronic state is approximated by free electron model (FEM) [2, 3]. In the present work we report the result of the measurement of the Compton profile of Li at high pressure and pressure dependence of the Fermi momentum by using SR. 

Figure 2-11. ONIOM protein model (left) with QM atoms shown as spheres and MM atoms as sticks (substrate MCA atoms are shown as tubes). The graph to the right shows potential energy profiles obtained by relaxed scans along the Co—C5 bond in MCM for different computational models (see text for details) (Adapted from Kwiecien et al. [29]. Reprinted with permission. Copyright 2006 American Chemical Society.)...

DFT method combined with a cluster model approach was compared regarding its suitability for describing both structures and energy profiles. This study shows that the relative stability and geometry depend on the cluster sizes in agreement with previous studies [15] but shows that the energy barrier heights of the reaction processes are not affected. 

Figure 4.67 The potential-energy profile for the transition-state region of the model c-metathesis reaction (4.102).

Fig. 8. Energies calculated with a polarizable continuum model, differences of the sums of all metal-oxygen bond lengths, AS(M-O), and energy profiles for water exchange on rhodium(III) and ruthenium(II) hexaaqua ions.

Figure 3. Energy profiles associated with the slippage of BPP34C10 over the model stoppers with R equal to H and /-Pr.

---