2006
Matching-pursuit/split-operator-Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine
Chen X, Batista V. Matching-pursuit/split-operator-Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine. The Journal Of Chemical Physics 2006, 125: 124313. PMID: 17014180, DOI: 10.1063/1.2356477.Peer-Reviewed Original ResearchConceptsNonadiabatic quantum dynamicsQuantum dynamicsFull-dimensional potential energy surfaceGradient-based optimization methodsSecond-order accuracyTime evolution operatorCoherent-state expansionNonadiabatic reaction dynamicsPhotoabsorption cross sectionsPotential energy surfacePhotoabsorption spectroscopyOrder accuracyTrotter expansionWave packetsReaction dynamicsExact simulationOptimization methodSurvival amplitudeModel HamiltonianPolyatomic systemsEnergy surfaceMultidimensional systemsCross sectionsPropagation schemeBenchmark calculationsMatching-pursuit split-operator Fourier-transform simulations of excited-state intramolecular proton transfer in 2-(2′-hydroxyphenyl)-oxazole
Wu Y, Batista V. Matching-pursuit split-operator Fourier-transform simulations of excited-state intramolecular proton transfer in 2-(2′-hydroxyphenyl)-oxazole. The Journal Of Chemical Physics 2006, 124: 224305. PMID: 16784272, DOI: 10.1063/1.2202847.Peer-Reviewed Original ResearchExcited state intramolecular proton transfer (ESIPT) dynamicsExcited state potential energy surfacesReaction surface HamiltonianExcited-state intramolecular proton transferComplex quantum dynamicsUltrafast reaction dynamicsCoherent-state expansionProton transfer dynamicsPhotoabsorption cross sectionsSemiclassical initial value representation methodPotential energy surfaceIntramolecular proton transferQuantum dynamicsTime evolution operatorSemiclassical simulationsSurface HamiltonianSemiclassical approachWave packetsReaction dynamicsSurvival amplitudeTrotter expansionPolyatomic systemsEnergy surfaceCross sectionsCorresponding calculations
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