1997
Nonadiabatic molecular dynamics simulation of ultrafast pump-probe experiments on I2 in solid rare gases
Batista V, Coker D. Nonadiabatic molecular dynamics simulation of ultrafast pump-probe experiments on I2 in solid rare gases. The Journal Of Chemical Physics 1997, 106: 6923-6941. DOI: 10.1063/1.473717.Peer-Reviewed Original ResearchPump-probe experimentsUltrafast pump-probe experimentsNonadiabatic molecular dynamics simulationsIon-pair statesNonadiabatic molecular dynamicsSolid rare gasesSemiempirical diatomicsElectronic structure techniquesRare gas matricesAbsorption signalPair statesRare gasesDetailed microscopic analysisGolden rule resultsMatrix elementsRemarkable agreementMolecular dynamics simulationsRecent experimental studiesGas matricesStructure techniqueMolecular dynamicsBody dynamicsCrystal systemDIM methodDynamics simulations
1996
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