Dynamics study of the post-transition-state-bifurcation process of the (HCOOH)H+ → CO + H3O+/HCO+ + H2O dissociation: application of machine-learning techniques-Reference-Cited by-同舟云学术

Dynamics study of the post-transition-state-bifurcation process of the (HCOOH)H⁺ → CO + H₃O⁺/HCO⁺ + H₂O dissociation: application of machine-learning techniques

Published:2023 Issue:20 Volume:25 Page:14016-14027
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Murakami Tatsuhiro¹²^ORCID,Ibuki Shunichi¹,Hashimoto Yu¹,Kikuma Yuya¹,Takayanagi Toshiyuki¹^ORCID

Affiliation:

1. Department of Chemistry, Saitama University, Shimo-Okubo 255, Sakura-ku, Saitama City, Saitama, 338-8570, Japan

2. Department of Materials & Life Sciences, Faculty of Science & Technology, Sophia University, 7-1 Kioicho, Chiyoda-ku, Tokyo, 102-8554, Japan

Abstract

The process of protonated formic acid dissociating from the transition state was studied using ring-polymer molecular dynamics (RPMD), classical MD, quasi-classical trajectory (QCT) simulations, and machine-learning analysis.

Funder

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00252G

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