Theoretical Simulation
of the Zeke Spectra of
Naphthalene From Single
Vibronic Levels of S1
Keyword(s):
We present the simulations and analysis of the two-color ZEKE spectra of naphthalene, performed with the help of quantum chemical calculations of molecular parameters followed by the modelling of vibronic intensities. Ab initio and semi-empirical calculations were carried out to obtain molecular structures of neutral and ionic naphthalene, and vibronic perturbations that couple the electronic states. It is shown that the intensities, simulated with a model based on the perturbative expansion of vibronic states, nicely reproduce the observed spectra and contribute to reassign some of the ground state frequencies of naphthalene cation.
2000 ◽
Vol 24
(1)
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pp. 125-136
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Keyword(s):
Keyword(s):
1996 ◽
Vol 03
(01)
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pp. 399-403
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2020 ◽
Vol 22
(28)
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pp. 16072-16079
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2020 ◽
Vol 16
(2)
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pp. 93-103
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2009 ◽
Vol 50
(2)
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pp. 195-200
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2002 ◽
Vol 09
(01)
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pp. 153-158
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2020 ◽