화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.18, 8315-8320, 2003
Path-integral Monte Carlo calculation of reaction-diffusion equation
Path-integral formulation and Monte Carlo calculations of the reaction-diffusion equation of condensed phase chemical reactions are presented. Numerical calculations are demonstrated for the Sumi-Marcus model of electron transfer reactions, which include the slow and intermediate diffusion regimes, ultrafast photoinduced electron transfers, and nonequilibrium initial distributions. (C) 2003 American Institute of Physics.