Potential energy surface chain reactions

The three-state (three-potential-energy surface) problem is of interest for redox chains, chemical triad model systems, DNA electron transfer, and the primary charge separation in photosynthesis. As there are two energy-gap fluctuations in these reactions, and the fluctuations are not simply related to each other (in contrast to the case of two-electron transfer in two-center systems, vide infra), the problem is intrinsically two-dimensional. Marchi et al. [54], Zusman and Beratan [55], and Okada and Bandyopadhyay [56] have analyzed the nature of these potential energy surfaces and the electron-transfer kinetics. In the steady-state approximation for species 2,... 

Another early attempt to incorporate chemieal reactions into molecular dynamics of shock waves was the use of the LEPS (London, Eyring, Polanyi, Sato) potential [4], originally developed in the 1930 s to model the H3 potential energy surface. This method can be applied to systems in which each atom interacts with exactly two nearest neighbors, and is therefore suitable for modeling one-dimensional reactive chains [5-6]. It provides a more realistic treatment of energy release as a function of bond formation but is not readily extended to more complex systems. 

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