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