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Frank Jensen

Locating minima on seams of intersecting potential energy surfaces. An application to transition structure modeling

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It is proposed that the equivalent of a transition structure within a force field model can be defined as the lowest energy structure on the seam of the two intersecting potential energy surfaces valid for the reactant and product. The present paper describes a method for locating such minima and compares the obtained results with ab initio transition structures and with experimental activation energies for closely related systems. Using Allinger's MM2 force field, it is shown that the method generates transition structures with overall features close to those obtained by ab initio calculations, and trends in activation energies are also reproduced reasonably well.
Original languageEnglish
JournalJournal of the American Chemical Society
Volume114
Issue5
Pages (from-to)1596-1603
Number of pages8
ISSN0002-7863
DOIs
Publication statusPublished - 1992
Externally publishedYes

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