Comparison of reaction pathways calculated by different algorithms for disilane and water trimer

  • T. R. Walsh
  • D. J. Wales
Article

Abstract

There still exists some confusion in the literature concerning the definition of a minimum energy pathway and the coordinate system in which it is calculated. Here we compare steepest-descent and eigenvector-following pathways, both with and without a mass-weighted metric. The systems studied are disilane and the water trimer, and we employ various basis sets at the SCF level of theory. We find that paths calculated using eigenvector-following and steepestdescent are practically the same, at least in terms of the reaction mechanism.We find that for the mass-weighted metric the pathways are similar, although in principle they do not have to be identical. Finally, we verify that the geometrical symmetry selection rules hold for a pathway mediated by a recently discovered transition state of the disilane system.

PACS

31.10.+z 31.20.Ej 36.40.+d 

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Copyright information

© Springer-Verlag 1997

Authors and Affiliations

  • T. R. Walsh
    • 1
  • D. J. Wales
    • 1
  1. 1.University Chemical LaboratoriesCambridgeUK

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