Dynamics study of the post-transition-state-bifurcation process of the (HCOOH)H<sup>+</sup> → CO + H<sub>3</sub>O<sup>+</sup>/HCO<sup>+</sup> + H<sub>2</sub>O dissociation: application of machine-learning techniques
Tatsuhiro Murakami, Shunichi Ibuki, Yu Hashimoto, Yuya Kikuma, Toshiyuki Takayanagi
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.
Topics & Concepts
Dissociation (chemistry)ChemistryChemical reaction kineticsAtomic physicsBifurcationPhysical chemistryAnalytical Chemistry (journal)PhysicsChemical kineticsKineticsNonlinear systemQuantum mechanicsChromatographyQuantum, superfluid, helium dynamicsSpectroscopy and Laser ApplicationsSpectroscopy and Quantum Chemical Studies