Some Thoughts on Reaction-Path Following -- from Wolfram Library Archive

Title

Some Thoughts on Reaction-Path Following

Author

H. Schlegel

Journal / Anthology

Journal of the Chemical Society - Faraday Transactions

Year:

1994

Volume:

Issue:

Page range:

1569-1574

Description

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.

Subject

Engineering > Chemical Engineering

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