2009
Quantum Dynamics of the Excited‐State Intramolecular Proton Transfer in 2‐(2′‐Hydroxyphenyl)benzothiazole
Kim J, Wu Y, Brédas J, Batista V. Quantum Dynamics of the Excited‐State Intramolecular Proton Transfer in 2‐(2′‐Hydroxyphenyl)benzothiazole. Israel Journal Of Chemistry 2009, 49: 187-197. DOI: 10.1560/ijc.49.2.187.Peer-Reviewed Original ResearchReaction dynamicsExcited state intramolecular proton transfer (ESIPT) dynamicsExcited state potential energy surfacesExcited-state reaction dynamicsReaction surface HamiltonianExcited-state intramolecular proton transferUltrafast reaction dynamicsCoherent-state expansionProton transfer dynamicsPotential energy surfaceIntramolecular proton transferQuantum dynamicsTime evolution operatorSurface HamiltonianWave packetsSurvival amplitudeTrotter expansionPolyatomic systemsEnergy surfacePropagation methodProton transferTautomerization reactionExperimental dataFourier transform methodPropagation scheme
2006
Matching-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
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
1999
Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers
Guallar V, Batista V, Miller W. Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers. The Journal Of Chemical Physics 1999, 110: 9922-9936. DOI: 10.1063/1.478866.Peer-Reviewed Original ResearchExcited-state double proton transferState double proton transferDouble proton transferPotential energy surfaceInitial value representationProton transferExcited state potential energy surfacesEnergy surfaceFull quantum mechanical calculationsSemiclassical molecular dynamics simulationsState potential energy surfaceQuantum mechanical calculationsSemiclassical initial value representationMolecular dynamics simulationsUltrafast dynamicsSymmetric stretch vibrationSemiclassical resultsQuantum chemistryPopulation decayTautomerization reactionMechanical calculationsCIS levelMolecular systemsReduced dimensionalityIsotopic substitution