Empirical valence bond transition state theory

One example of the use of linear response theory has been that of Hwang et al. in their studies of an reaction in solution. > o In their work, based on the empirical valence bond (EVB) method discussed earlier, they defined their reaction coordinate Q as the electrostatic contribution to the energy gap between the two valence bond states that are coupled together to create the potential energy surface on which the reaction occurs. Thus, the solvent coordinate is zero at the point where both valence states are solvated equivalently (i.e., at the transition state). Hwang et al. studied the time dependence of this coordinate through both molecular dynamics simulations and through a linear response treatment ... 

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