Experiences and practical hints on using the DDRP method, illustrated by the example of the H2 + H reaction

✍ Scribed by Gy. Dömötör; M.I. Bán; L.L. Stachó

• Book ID: 102881896
• Publisher: John Wiley and Sons
• Year: 1993
• Tongue: English
• Weight: 665 KB
• Volume: 14
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540141211

✦ Synopsis

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. Techniques and experiences on the parameter choice and effects of the parameter values on the stability and computer time consumption are discussed.