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

Abstract

The process of protonated formic acid dissociating from the transition state was studied using ring-polymer molecular dynamics (RPMD), classical MD, and quasi-classical trajectory (QCT) simulations. Temperature had a strong influence...

Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition

“…In this study, we conducted three types of MD calculations using QCT, classical MD, and RPMD. Since the details of our methods are provided in Murakami et al, [34][35][36] we offer only a brief overview here. The QCT calculations were carried out using the Born-Oppenheimer molecular dynamics (BOMD) technique implemented in the Gaussian 09 program package.…”

Computational study of the post-transition state dynamics for the OH + CH3OH reaction probed by photodetachment of the CH3O−(H2O) anion

“…33,34 The quantum and classical Boltzmann distribution around the equilibrium structure was achieved using path-integral molecular dynamics (PIMD) approach. Subsequently, we performed real-time propagated simulations of dissociative photodetachment dynamics on the neutral PESs from Franck–Condon region using the RPMD technique, 35–45 as well as classical MD. The paper centers its discussion on the influence of Franck–Condon overlap characteristics between the anion and neutral PESs, alongside the influence of neutral PES landscapes, on dissociation dynamics.…”