화학공학소재연구정보센터
Journal of Chemical Physics, Vol.108, No.10, 3849-3853, 1998
Exterior complex dilation for grid methods: Application to the cumulative reaction probability
Exterior complex dilation (ECD) is introduced for the discrete variable representation (DVR) via a general coordinate mapping. The procedure leads to a computationally efficient and easily implemented approach for imposing outgoing boundary conditions, comparable with absorbing potentials in terms of minimizing the grid and parameters used. ECD relies on a rigorous mathematical framework in contrast to absorbing potentials. The DVR-ECD approach is illustrated by computation of the cumulative reaction probability for the H+H-2 reaction in one and two dimensions.