Exterior complex dilation for grid methods: Application to the cumulative reaction probability
1998 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 108, no 10, 3849-3853 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
1998. Vol. 108, no 10, 3849-3853 p.
DISCRETE VARIABLE REPRESENTATION, ABSORBING BOUNDARY-CONDITIONS, BASIS-SET APPROXIMATION; MULTIPHOTON DETACHMENT, TUNNELING RATES, SCALING METHOD, RATE CONSTANTS, PHOTODETACHMENT, POTENTIALS, RESONANCES
IdentifiersURN: urn:nbn:se:uu:diva-41445DOI: 10.1063/1.475787ISI: 000072373500001OAI: oai:DiVA.org:uu-41445DiVA: diva2:69346