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Some Thoughts on Reaction-Path Following

H. Schlegel
Journal / Anthology

Journal of the Chemical Society - Faraday Transactions
Year: 1994
Volume: 90
Issue: 12
Page range: 1569-1574

Errors in reaction-path following have been examined with the aid of a simple model surface and a local correction scheme has been proposed. Two new fourth-order explicit methods for reaction-path following have been developed, and two potential-energy surfaces with analytical reaction paths have been constructed. Some aspects of reaction-path bifurcation are also discussed.

*Engineering > Chemical Engineering