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Title: Comment on 'Exploring potential energy surface with external forces'
Author: Quapp, Wolfgang
Bofill i Villà, Josep M.
Keywords: Reaccions químiques
Energia mecànica
Chemical reactions
Power (Mechanics)
Issue Date: 14-Nov-2019
Publisher: American Chemical Society
Abstract: Recently, a work (Wolinski, K., J. Chem. Theory Comput. 2018, 14, 6306, 10.1021/acs.jctc.8b00885) was published in which the SEGO method (standard and enforced geometry optimization) was proposed to find new minimums on potential energy surfaces. We study this important method from a theoretical point of view. Up to now, the understanding of the proposer does not take into account the barrier breakdown point on a SEGO path being usually half of the path, which is searched for. However, a better understanding of the method allows us to follow along the reaction pathway from a minimum to a saddle point or vice versa. We discuss the well-known two-dimensional MB test surface where we calculate full SEGO pathways. If one has special SEGO curves at hand, one can also detect some weaknesses of the ansatz.
Note: Versió postprint del document publicat a:
It is part of: Journal of Chemical Theory and Computation, 2019, vol. 16, num. 1, p. 811-815
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ISSN: 1549-9618
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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