<i>Ab Initio</i> Molecular Dynamics of Temporary Anions Using Complex Absorbing Potentials
Jerryman A. Gyamfi, Thomas‐C. Jagau
Abstract
molecular dynamics simulations for the temporary anions of dinitrogen, ethylene, chloroethane, and the five mono- to tetrachlorinated ethylenes show qualitative agreement with experiments and offer mechanistic insights into dissociative electron attachments. The results also demonstrate how our method evenhandedly deals with molecules that may undergo dissociation upon electron attachment and those which only undergo autodetachment.
Topics & Concepts
Dissociation (chemistry)ChemistryAb initioElectronMolecular dynamicsPotential energyChemical physicsAb initio quantum chemistry methodsMoleculeComputational chemistryAtomic physicsEthyleneIonBinding energyMolecular physicsPhysical chemistryPhysicsQuantum mechanicsCatalysisOrganic chemistryBiochemistryAdvanced Chemical Physics StudiesMass Spectrometry Techniques and ApplicationsSpectroscopy and Quantum Chemical Studies