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Inne
The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations
Autorzy
Rok wydania
2015
Czasopismo
Numer woluminu
142
Strony
134301/1-134301/11
DOI
10.1063/1.4916120
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
New valence electron photoelectron spectra of iodobenzene obtained using synchrotron radiation have been recorded. Ionization energies (IEs) determined using multi-configuration SCF calculation (MCSCF) procedures confirmed the adiabatic IE order as: X2B1<A2A2<B2B2<C2B1. Although it is convenient to retain C2v labelling, there is an evidence that minor distortion to CS symmetry occurs at the MCSCF level for the C state. The fifth ionization process shown to be D2A1 exhibits dissociation to C6H5+ + I both in the experimental and theoretical studies. The calculated Franck-Condon vibrational spectral envelopes, including hot band contributions, for the first four ionic states reproduce the observed peak positions and intensities with reasonable accuracy. In order to simulate the observed spectra, different bandwidths are required for different states. The increase in the required bandwidths for the A2A2 and B2B2 states is attributed to internal conversion to lower-lying states. The presence of relatively high intensity sequence bands leads to asymmetry of each of the X2B1 state bands.
Słowa kluczowe
Unrestricted Hartree-Fock, Ab initio configuration interaction, Rydberg states, Vacuum ultraviolet radiation, Synchrotron radiation, Photoionization, Ions and properties, Absorption spectroscopy, Photoelectron spectroscopy, Resonance-enhanced multiphoton ionization
Adres publiczny
http://dx.doi.org/10.1063/1.4916120
Strona internetowa wydawcy
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