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http://hdl.handle.net/2445/159362
Title: | Some mathematical reasoning on the artificial force induced reaction method |
Author: | Quapp, Wolfgang Bofill i Villà, Josep M. |
Keywords: | Química quàntica Química física Quantum chemistry Physical and theoretical chemistry |
Issue Date: | 2-Dec-2019 |
Publisher: | Wiley |
Abstract: | 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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1002/jcc.26115 |
It is part of: | Journal of Computational Chemistry, 2019, vol. 41, num. 7, p. 629-634 |
URI: | http://hdl.handle.net/2445/159362 |
Related resource: | https://doi.org/10.1002/jcc.26115 |
ISSN: | 0192-8651 |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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699549.pdf | 5.31 MB | Adobe PDF | View/Open |
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