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Experiences and practical hints on using the DDRP method, illustrated by the example of the H 2 + H reaction
Author(s) -
Dömötör Gy.,
Bán M.I.,
Stachó L.L.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540141211
Subject(s) - path (computing) , stability (learning theory) , computer science , mathematics , thermodynamics , chemistry , physics , machine learning , programming language
By using the dynamically defined reaction path (DDRP) method and starting from various initial polygons, the intrinsic reaction coordinate (IRC) of the H 2 + H → H + H 2 reaction has been calculated. The numerical stability of the method is illustrated by the evolution phases of the reaction path. Techniques and experiences on the parameter choice and effects of the parameter values on the stability and computer time consumption are discussed. © John Wiley & Sons, Inc.