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

journal contribution
posted on 1997-01-01, 00:00 authored by Tiffany WalshTiffany Walsh, D J Wales
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 steepest-descent 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. © Springer-Verlag 1997.

History

Journal

Zeitschrift fur Physik D-Atoms Molecules and Clusters

Volume

40

Issue

1

Pagination

229 - 235

ISSN

0178-7683

Publication classification

CN.1 Other journal article