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Frank Jensen

Stationary points on the HCO potential energy surface. Dependence on theoretical level

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A total of 36 stationary points have been located on the HCO potential energy surface by means of gradient extremal following. These 36 points are believed to represent all the important stationary points on this surface. There is no indication that the structure of the surface becomes less complicated as the size of the basis set is enlarged at the Hartree-Fock level of theory, but many of the second-and third-order saddle points disappear when electron correlation is introduced. Of the ten first-order saddle points (transition structures) located, the majority have reaction paths entering the associated minima in a side-on approach, i.e. these cannot be located by uphill walking from the minimum.
Original languageEnglish
JournalTheoretical Chemistry Accounts
Volume99
Issue5
Pages (from-to)295-300
Number of pages6
ISSN1432-881X
DOIs
Publication statusPublished - 1998
Externally publishedYes

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