Time-resolved photoelectron spectroscopy of proton transfer in the ground state of chloromalonaldehyde: Wave-packet dynamics on effective potential surfaces of reduced dimensionality

dc.creatorVarella, MTD
dc.creatorArasaki, Y
dc.creatorUshiyama, H
dc.creatorMcKoy, V
dc.creatorTakatsuka, K
dc.date2006
dc.dateAPR 21
dc.date2014-11-15T13:15:19Z
dc.date2015-11-26T17:20:06Z
dc.date2014-11-15T13:15:19Z
dc.date2015-11-26T17:20:06Z
dc.date.accessioned2018-03-29T00:07:43Z
dc.date.available2018-03-29T00:07:43Z
dc.identifierJournal Of Chemical Physics. Amer Inst Physics, v. 124, n. 15, 2006.
dc.identifier0021-9606
dc.identifierWOS:000236969500011
dc.identifier10.1063/1.2191852
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/77894
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/77894
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/77894
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1283054
dc.descriptionWe report on a simple but widely useful method for obtaining time-independent potential surfaces of reduced dimensionality wherein the coupling between reaction and substrate modes is embedded by averaging over an ensemble of classical trajectories. While these classically averaged potentials with their reduced dimensionality should be useful whenever a separation between reaction and substrate modes is meaningful, their use brings about significant simplification in studies of time-resolved photoelectron spectra in polyatomic systems where full-dimensional studies of skeletal and photoelectron dynamics can be prohibitive. Here we report on the use of these effective potentials in the studies of dump-probe photoelectron spectra of intramolecular proton transfer in chloromalonaldehyde. In these applications the effective potentials should provide a more realistic description of proton-substrate couplings than the sudden or adiabatic approximations commonly employed in studies of proton transfer. The resulting time-dependent photoelectron signals, obtained here assuming a constant value of the photoelectron matrix element for ionization of the wave packet, are seen to track the proton transfer. (c) 2006 American Institute of Physics.
dc.description124
dc.description15
dc.languageen
dc.publisherAmer Inst Physics
dc.publisherMelville
dc.publisherEUA
dc.relationJournal Of Chemical Physics
dc.relationJ. Chem. Phys.
dc.rightsaberto
dc.sourceWeb of Science
dc.subjectInternal-conversion Dynamics
dc.subjectHydrogen-bond Dynamics
dc.subjectExcited-state
dc.subjectAngular-distributions
dc.subjectMolecular-dynamics
dc.subjectQuantum Dynamics
dc.subjectTunneling Dynamics
dc.subjectAb-initio
dc.subjectAtom Transfer
dc.subjectPolyatomic-molecules
dc.titleTime-resolved photoelectron spectroscopy of proton transfer in the ground state of chloromalonaldehyde: Wave-packet dynamics on effective potential surfaces of reduced dimensionality
dc.typeArtículos de revistas


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