Experiences and practical hints on using
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Gy. DΓΆmΓΆtΓΆr; M.I. BΓ‘n; L.L. StachΓ³
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Article
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1993
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John Wiley and Sons
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English
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By using the dynamically defined reaction path (DDRP) method and starting from various initial polygons, the intrinsic reaction coordinate (IRC) of the H2 + H + H + H2 reaction has been calculated. The numerical stability of the method is illustrated by the evolution phases of the reaction path. Tec