open access

https://hdl.handle.net/2115/83749

Geometric analysis of anharmonic downward distortion following paths

英語

transition state

2021-01-05

John Wiley & Sons

Journal of computational chemistry

42(1)

27-39

A mathematical aspect of the anharmonic downward distortion following (ADDF) path is discussed. The ADDF method is utilized as an automated reaction path search method, which can explore transition state geometries on a potential energy surface from a potential minimum. We show that the maximum number of the ADD stationary paths intersecting the potential minimum is 2(f + 1) - 2, where f denotes the degree of freedom of the system. We also show that the bifurcation of the ADD stationary path is essential to detect all the transition states connected from a given minimum. The ADDF computation is demonstrated for a H2O molecule in which pitchfork bifurcation is observed.

学術雑誌論文

Accepted Manuscript

This is the peer reviewed version of the following article:Journal of computational chemistry 42(1) January 5, 2021, pp.27-39, which has been published in final form at https://onlinelibrary.wiley.com/doi/10.1002/jcc.26430. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.

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