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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26115
|2 doi
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|a eng
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|a Quapp, Wolfgang
|e verfasserin
|4 aut
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|a Some Mathematical Reasoning on the Artificial Force Induced Reaction Method
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 04.03.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.
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|a 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. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc
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|a Journal Article
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|a AFIR
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4 |
|a Newton trajectory
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|a barrier breakdown point
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| 650 |
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|a effective potential energy surface
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| 650 |
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|a mechanochemistry
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| 650 |
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|a saddle point
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| 700 |
1 |
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|a Bofill, Josep Maria
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 7 vom: 15. März, Seite 629-634
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
1 |
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|g volume:41
|g year:2020
|g number:7
|g day:15
|g month:03
|g pages:629-634
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|u http://dx.doi.org/10.1002/jcc.26115
|3 Volltext
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