A highly accurate full-dimensional ab initio potential surface for the rearrangement of methylhydroxycarbene (H₃C–C–OH)

Abstract

We report here a full-dimensional machine learning global potential surface (PES) for the rearrangement of methylhydroxycarbene (H3C-C-OH, 1t). The PES is trained with the fundamental invariant neural network (FI-NN) method...

An overview about neural networks potentials in molecular dynamics simulation

“…Recent advances in achieving accurate FI-NN PES include gas-phase reactions with less than 10 atoms [222][223][224][225][226][227][228][229], and with up to 15 atoms [220], gas-surface reactions on rigid surfaces [230][231][232][233][234], nd accurate measurements of diabatic PES [235][236][237]. In particular, the computational efficiency of the FI-NN approach decreases for larger systems, especially those with more than 30 atoms, due to the non-linear increase of the FIs with increasing molecular size.…”

Dissociation Time, Quantum Yield, and Dynamic Reaction Pathways in the Thermolysis of trans-3,4-Dimethyl-1,2-dioxetane

“…The enhancement of the quantum yields of singlet and triplet chemiexcitation was achieved experimentally by the methylation of the 1,2-dioxetanes. , The chemiluminescent mechanism has been studied by computing potential energy surface (PESs), locating minima, transition states (TSs), and conical interactions and/or intersystem crossings, and identifying the potential reaction pathways. − The dynamical quantities, e.g., dissociation time and branching ratios, however, cannot be analyzed in the context of critical points and PESs. The high demand for the nonadiabatic molecular dynamics (NAMD) methods, in which the nuclear motion is regulated by multiple electronic states, has led to the development of different approaches. − As the full quantum-mechanical methods are expensive and limited to a few degrees of freedom, − the trajectory surface hopping (TSH) method has emerged as one of the most popular tools for the NAMD simulations, which was used recently to study the chemiluminescent processes for the four-membered heterocyclic peroxides …”