Nonadiabatic molecular dynamics simulation of photodissociation and geminate recombination of I2 liquid xenon
Batista V, Coker D. Nonadiabatic molecular dynamics simulation of photodissociation and geminate recombination of I2 liquid xenon. The Journal Of Chemical Physics 1996, 105: 4033-4054. DOI: 10.1063/1.472277.Peer-Reviewed Original ResearchGeminate recombinationLiquid xenonNonadiabatic molecular dynamics simulationsExcited-state electronic structureExcited B stateSpin-orbit couplingSolvent densityUltrafast spectroscopic studiesState electronic structureMolecular dynamics simulationsState predissociationDissociative channelsAvailable experimental dataHigh solvent densityElectronic statesB stateMicroscopic understandingMolecular dynamics methodSolvent collisionSpectroscopic studiesModel HamiltonianElectronic structureBond extensionPhase reactionDynamics simulations