Journal of Chemical Physics, Vol.119, No.12, 5828-5833, 2003
Generalized transition state theory in terms of the potential of mean force
The relationship between the free energy of activation and the potential of mean force is derived for reaction coordinates that are arbitrary functions of all the coordinates defining a system. The general result is illustrated for rectilinear reaction coordinates, bond distance reaction coordinates, atom transfer reaction coordinates, synchronous double atom transfer reaction coordinates, and energy gap reaction coordinates. (C) 2003 American Institute of Physics.