Potential energy diagrams analyzer

The potential energy diagram for an ion formed right at the critical distance of field ionization, xc (i.e. the most energetic ion), in a retarding potential analyzer is shown in Fig. 2.4. From this diagram, one obtains... 

Unimolecular dissociation and isomerization reactions of chemically activated and stabilized adduct resulting from addition or combination reactions are analyzed by constructing potential energy diagrams. Some high-pressure rate constants for each channel are obtained from literature or referenced estimation techniques. Kinetics parameters for uni-molecular and bimolecular (chemical activation) reactions are then calculated using multifrequency QRRK analysis iork(E) [199, 200, 63]. 

This study estimates thermodynamic properties of intermediates and products in the decomposition of the dibenzofuranyl + O2 reaction system. Molecular properties for species are calculated by Density Functional Theory by use of the Gaussian 98 program suites. The reactions are first analyzed by the construction of a potential energy diagram of the system. 

Vq can be taken as being equal to the ethane barrier (2.S-2.9 kcal/mol). The potential energy diagram for rotation about the C-C bond of ethane is given in Fig. 3.1. The ethane barrier may be taken as a standard rotational barrier for acyclic hydrocarbons when analyzing the contribution of torsional strain to the total steric strain. The stereoelectronic origin of the ethane barrier was discussed in Chapter 1. Any steric interactions which are present in more highly substituted systems will make an additional contribution to the barrier." ... 

It is convenient to analyze the relations involving activation energy with the help of potential energy diagrams. Figure 1.6 shows schematically the potential curves. Curve 2 corresponds to a higher potential than curve 1 and hence to a lower activation energy. 

Skill 9.6 Analyzing potential energy versus reaction coordinate diagrams... 

These modes of operation ate used in conjunction with the two most popular energy analyzers, the cylindrical mirror analyzer (CMA) and the concentric hemispherical analyzer (CHA). The most common form of the CMA used today is the double-pass version diagramed in Eigute 21. This device consists of two perfectly coaxial cylinders of radii r and r. The outer cylinder is held at a potential of (— ) and the inner cylinder is held at ground. The... 

Fig. 12. Potential diagram for XPS with sample and analyzer and their related work functions < ,s and eA, the binding energy EB and the kinetic energy relative to the sample Ekm s and the analyzer Ekln/I.

Relations (43)-(44) derived for the first time by Temkin have made it possible for him to define the physical meaning of activation energies deduced theoretically by the potential diagram method. Let us now analyze this problem using Temkin s approach. 

In this section, we present the results of the application of the DFTMD-FEP method to the aqueous OHVOH redox reaction and the band edges of liquid water. All energies are represented as potentials vs SHE in a level diagram that is analyzed in... 

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