Full-dimensional potential energy surface for acetylacetone and tunneling splittings
Chen Qu, Riccardo Conte, Paul L. Houston, Joel M. Bowman
Abstract
New, full-dimensional potential energy surface for acetylacetone allows for description of H-tunneling dynamics and characterization of stationary points.
Topics & Concepts
AcetylacetoneQuantum tunnellingPotential energy surfaceCharacterization (materials science)Surface (topology)Energy (signal processing)Potential energyScanning tunneling spectroscopyMolecular dynamicsChemical physicsMaterials scienceChemistryCondensed matter physicsNanotechnologyPhysicsAtomic physicsComputational chemistryQuantum mechanicsInorganic chemistryMoleculeMathematicsGeometryAdvanced Chemical Physics StudiesQuantum, superfluid, helium dynamicsMachine Learning in Materials Science