2002
Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O in the AB1 Band †
Wu Y, Batista V. Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O in the AB1 Band †. The Journal Of Physical Chemistry B 2002, 106: 8271-8277. DOI: 10.1021/jp0207735.Peer-Reviewed Original ResearchPhotodissociation dynamicsFull quantum mechanical resultsFull quantum mechanical calculationsSemiclassical molecular dynamics simulationsState photodissociation dynamicsQuantum mechanical resultsExcited vibrational statesPhotodissociation cross sectionsTotal photodissociation cross sectionsQuantum mechanical calculationsSemiclassical initial value representation methodSemiclassical resultsSemiclassical approachVibrational statesMechanical calculationsCross sectionsH2O spectroscopyExcellent agreementMolecular dynamics simulationsMechanical resultsDynamics simulationsCalculationsBandDynamicsH2O
1999
Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method
Batista V, Zanni M, Greenblatt B, Neumark D, Miller W. Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method. The Journal Of Chemical Physics 1999, 110: 3736-3747. DOI: 10.1063/1.478263.Peer-Reviewed Original ResearchFemtosecond pump-probe photoelectron spectroscopySemiclassical molecular dynamics simulation methodPump-probe photoelectron spectroscopyFull quantum mechanical simulationsState photodissociation dynamicsElectronic transition dipole momentsPhotoelectron spectroscopyFemtosecond photoelectron spectroscopyQuantum mechanical simulationsNew semiclassical methodDelay time ΔtSemiclassical initial value representation methodTransition dipole momentsKinetic energy εPhotodissociation dynamicsPhotodetachment spectrumSemiclassical methodComputed spectraPulse fieldEnergy εCondon approximationDipole momentMechanical simulationsExcellent agreementMolecular dynamics simulation method