Accurate Global Potential Energy Surfaces for the H + CH<sub>3</sub>OH Reaction by Neural Network Fitting with Permutation Invariance
Dandan Lü, Jörg Behler, Jun Li
Abstract
product are relatively cold, and large portions of the available energy are converted into the product translational motion.
Topics & Concepts
Potential energy surfaceInvariant (physics)Artificial neural networkCoupled clusterBasis setPotential energyChemistryHydrogen atom abstractionPhysicsComputational chemistryComputer scienceStatistical physicsHydrogenQuantum mechanicsArtificial intelligenceMoleculeDensity functional theoryAdvanced Chemical Physics StudiesSpectroscopy and Laser ApplicationsMolecular Spectroscopy and Structure