2026-04-17T03:33:23Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1593622025-11-19T20:55:40Zcom_2072_1057col_2072_478917col_2072_478933

Some mathematical reasoning on the artificial force induced reaction method Quapp, Wolfgang Bofill i Villà, Josep M. Química quàntica Química física Quantum chemistry Physical and theoretical chemistry There are works of the Maeda-Morokuma group, which propose the artificial force induced reaction (AFIR) method (Maeda et al., J. Comput. Chem. 2014, 35, 166 and 2018, 39, 233). We study this important method from a theoretical point of view. The understanding of the proposers does not use the barrier breakdown point of the AFIR parameter, which usually is half of the reaction path between the minimum and the transition state which is searched for. Based on a comparison with the theory of Newton trajectories, we could better understand the method. It allows us to follow along some reaction pathways from minimum to saddle point, or vice versa. We discuss some well-known two-dimensional test surfaces where we calculate full AFIR pathways. If one has special AFIR curves at hand, one can also study the behavior of the ansatz. 2020-05-08T11:33:56Z 2020-12-02T06:10:19Z 2019-12-02 2020-05-08T11:33:56Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: https://doi.org/10.1002/jcc.26115 Journal of Computational Chemistry, 2019, vol. 41, num. 7, p. 629-634 https://doi.org/10.1002/jcc.26115 (c) Wiley, 2019 info:eu-repo/semantics/openAccess Wiley Articles publicats en revistes (Química Inorgànica i Orgànica)