Jump to main content
Jump to site search

Issue 9, 1993
Previous Article Next Article

Locating stationary points for clusters in cartesian coordinates

Abstract

Location of minima and transition states by eigenvector following using Cartesian coordinates and a projection operator is described. Comparisons with calculations employing standard internal coordinates are made for a wide variety of model clusters. The new method, suggested by Baker and Hehre, generally produces faster converagence and solves a number of problems that are inherent when using distance, bond angle, dihedral angle internal coordinates. In particiular, eigenvector-following calculations using analytic first and second energy derivatives should now be possible for much larger systems. Some example reaction paths are illustrated, including a new facetting rearrangement of 55- and 147-atom Mackay icosahedra. The basins of attraction of minima and transition states are also calculated, that is, the regions of the potential-energy surface for which stationary-point searches converge to a given structure. The superiority of the projection operator approach is again demonstrated, and the previous observation that initial geometrical contraction is helpful in transition-state searches is confirmed.

Back to tab navigation

Article type: Paper
DOI: 10.1039/FT9938901305
Citation: J. Chem. Soc., Faraday Trans., 1993,89, 1305-1313
  •   Request permissions

    Locating stationary points for clusters in cartesian coordinates

    D. J. Wales, J. Chem. Soc., Faraday Trans., 1993, 89, 1305
    DOI: 10.1039/FT9938901305

Search articles by author

Spotlight

Advertisements