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Variational reaction path algorithm

Fast P L and Truhlar D G 1998 Variational reaction path algorithm J. Chem. Phys. 109 3721 Billing G D 1992 Quantum classical reaction-path model for chemical reactions Chem. Phys. 161 245... [Pg.2328]

X = xi° ]. In the variational reaction path approach, the RODS algorithm is used to determine the direction of n. The free energy of activation of Eq. [17] is generalized to... [Pg.147]

For these reasons we cannot use (7(R) as a rigid support for dynamical studies of trajectories of representative points. G(R) has to be modified, at every point of each trajectory, and these modifications depend on the nature of the system, on the microscopic properties of the solution, and on the dynamical parameters of the trajectories themselves. This rather formidable task may be simplified in severai ways we consider it convenient to treat this problem in a separate Section. It is sufficient to add here that one possible way is the introduction into G (R) of some extra coordinates, which reflect the effects of these retarding forces. These coordinates, collectively called solvent coordinates (nothing to do with the coordinates of the extra solvent molecules added to the solute ) are here indicated by S, and define a hypersurface of greater dimensionality, G(R S). To show how this approach of expanding the coordinate space may be successfully exploited, we refer here to the proposals made by Truhlar et al. (1993). Their formulation, that just lets these solvent coordinates partecipate in the reaction path, allows to extend the algorithms and concepts of the above mentioned variational transition state theory to molecules in solution. [Pg.19]

In the context of association reactions, an algorithm in which the reaction coordinate definition is optimized along with the dividing surface along a one-parameter sequence of paths is called variable reaction coordinate (VRC) variational transition state theory... [Pg.76]

Huo, S.H., Straub, J.E. The MaxFlux algorithm for calculating variationally optimized reaction paths for conformational transitions in many body systems at finite temperature, J. Chem. Phys. 1997,107,5000-6. [Pg.28]


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