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• W2017877046 abstract "The two-color zero-kinetic-energy (ZEKE) photoelectron spectra of naphthalene are simulated and analyzed by means of quantum-chemical calculations of molecular parameters followed by the modeling of vibronic intensities. Ab initio and semiempirical calculations are carried out to obtain molecular structures of the initial S1 and final D0 states of neutral and ionic naphthalene, respectively. The vibronic perturbations that couple these states to low-lying excited states are also evaluated and included in the model based on the perturbative expansion of vibronic states. It is shown that the simulated intensities reproduce the observed spectra in a very satisfactory fashion. The most prominent bands are identified and some reassignments of ground state frequencies of the cation are indicated on the basis of simulated vibronic intensities. This is, to date, the first completely theoretical simulation of ZEKE spectra of a medium-large molecule based on a model which goes beyond the usually assumed Franck-Condon selection rules." @default.
• W2017877046 created "2016-06-24" @default.
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• W2017877046 date "1997-10-01" @default.
• W2017877046 modified "2023-10-16" @default.
• W2017877046 title "Theoretical analysis of the vibronic structure of the zero-kinetic-energy photoelectron spectra from single vibronic levels of the S1-state manifold of naphthalene" @default.
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• W2017877046 doi "https://doi.org/10.1063/1.474846" @default.
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