Finding reaction paths using the potential energy as reaction coordinate.

摘要: The intrinsic reaction coordinate curve (IRC), normally proposed as a representation of path, is parametrized function the potential energy rather than arc-length. This change in parametrization implies that values surface points, where IRC located, play role coordinate. We use Caratheodory's relation to derive rigorous manner path. Since this basis theory calculus variations, then fact permits reformulate model from mathematical theory. In theory, character variational solution (either maximum or minimum) given through Weierstrass E-function. As by Crehuet and Bofill [J. Chem. Phys. 122, 234105 (2005)], we minimization E-function, energy, locate an path between two minima arbitrary on surface, join these minima. also prove, analysis bases for algorithms algorithm applied set examples. Finally, used discontinuous, broken, namely, when connects first order saddle points valley-ridged inflection point.