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 calculations
2000
Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2′-hydroxyphenyl)–oxazole
Guallar V, Batista V, Miller W. Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2′-hydroxyphenyl)–oxazole. The Journal Of Chemical Physics 2000, 113: 9510-9522. DOI: 10.1063/1.1321049.Peer-Reviewed Original ResearchPotential energy surfaceExcited state potential energy surfacesFull-dimensional potential energy surfaceEnergy surfaceFull quantum mechanical calculationsSemiclassical molecular dynamics simulationsState potential energy surfaceProton transferVibrational energy redistributionProton transfer dynamicsQuantum mechanical calculationsSemiclassical initial value representation methodIntramolecular proton transferPlane vibrational modesSemiclassical resultsMolecular dynamics simulationsEnergy redistributionMechanical calculationsQuantum chemistryTransfer dynamicsCIS levelTautomerization reactionVibrational modesIsotopic substitutionDynamics simulations