We have analyzed the effect of the (X) over tilde(2)A'/(X) over tilde(2)A' conical intersection between the first two electronic surfaces of NO2 on the fluorescence of the molecule. Our computations are based on diabatic potentials obtained by a transformation of ab initio adiabatic potentials. We have computed time- and frequency-resolved fluorescence spectra from stationary and nonstationary states, showing the effects of the conical intersection, which slows down the fluorescence, shifts the emitted frequencies, redistributes the intensities, and increases the density of the lines. Furthermore, we have explained the low fluorescence yield observed by Dulcey et al. after optical excitation.

(X)over-tilde(2)/A `/(A)over-tilde(2)A ` conical intersection effects on the fluorescence of NO2

Santoro F
2000

Abstract

We have analyzed the effect of the (X) over tilde(2)A'/(X) over tilde(2)A' conical intersection between the first two electronic surfaces of NO2 on the fluorescence of the molecule. Our computations are based on diabatic potentials obtained by a transformation of ab initio adiabatic potentials. We have computed time- and frequency-resolved fluorescence spectra from stationary and nonstationary states, showing the effects of the conical intersection, which slows down the fluorescence, shifts the emitted frequencies, redistributes the intensities, and increases the density of the lines. Furthermore, we have explained the low fluorescence yield observed by Dulcey et al. after optical excitation.
2000
Inglese
104
3-4
203
206
conical intersection
nonadiabatic effects
time and frequency-resolved fluorescence
COLLISIONAL ENERGY-TRANSFER
HIGHLY EXCITED NO2
VIBRONIC LEVELS
STATE
X(2)A(1)-A(2)B(2)
SPECTRUM
DYNAMICS
XXVth International Congress of Theoretical Chemists of Latin Expression, NAPLES, ITALY, SEP 13-18, 1999
1
info:eu-repo/semantics/article
262
Santoro F
01 Contributo su Rivista::01.01 Articolo in rivista
none
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/234388
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