화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.5, 2057-2060, 2003
A new concise expression for the free energy of a reaction coordinate
For processes that can be parametrized by a reaction coordinate, the calculation of the free energy against this coordinate is the first step towards equilibrium constants and transition rates. We present a new concise expression for the free energy that is computed from data sampled at a fixed (constrained) reaction coordinate. It is consistent with previous theories and satisfies a more general criterion for free energy profiles. (C) 2003 American Institute of Physics.