Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N<sub>2</sub>O and dynamics for the N + NO ↔ O + N<sub>2</sub>and N<sub>2</sub>+ O → 2N + O reactions
Debasish Koner, Juan Carlos San Vicente Veliz, Raymond J. Bemish, Markus Meuwly
Abstract
collisions are also investigated using QCT. The agreement between results obtained from the QCT simulations and from available experiments is favourable for reaction and vibrational relaxation rates, which provides a test for the accuracy of the PESs. The PESs can be used to calculate more detailed state-to-state observables relevant for applications to hypersonic reentry.
Topics & Concepts
Potential energyMultireference configuration interactionChemistryObservableMaxima and minimaReproducing kernel Hilbert spaceRelaxation (psychology)Atomic physicsDissociation (chemistry)Transition statePotential energy surfaceConfiguration spaceVibrational energy relaxationConfiguration interactionReaction dynamicsMolecular dynamicsCoupled clusterPhysicsMolecular physicsBasis (linear algebra)Diatomic moleculeBasis setHilbert spaceBond-dissociation energySpace (punctuation)Complete active spaceComputational chemistryMolecular vibrationGround stateHypersonic flightBorn–Oppenheimer approximationKernel (algebra)TrajectoryPotential methodAdvanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular InteractionsSpectroscopy and Quantum Chemical Studies