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Title: Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
Author: Quapp, Wolfgang
Bofill i Villà, Josep M.
Keywords: Química física
Reaccions químiques
Radicals (Química)
Mecanismes de reacció (Química)
Physical and theoretical chemistry
Chemical reactions
Radicals (Chemistry)
Reaction mechanisms (Chemistry)
Issue Date: 13-Jun-2014
Publisher: Springer Verlag
Abstract: The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) is tested to determine the saddle points of the potential energy surface of some molecules. The method has been proposed earlier [E and Zhou in Nonlinearity 24:1831 (2011)]. We additionally use the metric of curvilinear internal coordinates. By a number of examples, we explain the possibilities of a GAD curve; it can find the transition state of interest by a gentlest ascent, directly or indirectly, or not. A GAD curve can be a model of a reaction path, if it does not contain a turning point for the energy. We further discuss generalized GAD formulas for the search of saddle points of a higher index. We calculate diverse examples.
Note: Versió postprint del document publicat a:
It is part of: Theoretical Chemistry Accounts, 2014, vol. 133, num. 1510
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ISSN: 1432-881X
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

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