2011
The O–H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe
Prémont-Schwarz M, Xiao D, Batista V, Nibbering E. The O–H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe. The Journal Of Physical Chemistry A 2011, 115: 10511-10516. PMID: 21851092, DOI: 10.1021/jp207642k.Peer-Reviewed Original ResearchDensity functional theoryFemtosecond mid-infrared spectroscopySolvatochromic effectH stretching modeB3LYP/TZVPVibrational frequency shiftsMid-infrared spectroscopyNuclear rearrangementsFrequency shiftPerturbative approachFunctional theoryDielectric responseStretching modeDielectric probeTZVP levelTheoretical modelPhotoacidSpectroscopyTZVPStateChromophoreTheoryProbeAgreementMode
2000
Nonadiabatic photodissociation dynamics of ICN in the à continuum: A semiclassical initial value representation study
Coronado E, Batista V, Miller W. Nonadiabatic photodissociation dynamics of ICN in the à continuum: A semiclassical initial value representation study. The Journal Of Chemical Physics 2000, 112: 5566-5575. DOI: 10.1063/1.481130.Peer-Reviewed Original ResearchFull quantum mechanical calculationsNonadiabatic photodissociation dynamicsPhotodissociation dynamicsMechanical calculationsQuantum mechanical calculationsSemiclassical initial value representation methodSemiclassical resultsNonadiabatic processesRotational distributionsSemiclassical techniquesAbsorption spectraModel HamiltonianExcellent agreementHamiltonianExperimental dataCalculationsContinuumDynamicsSpectraDirect comparisonQuantizationAgreementICN