Threshold photoelectron study of naphthalene, anthracene, pyrene, 1,2-dihydronaphthalene, and 9,10-dihydroanthracene. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2011

Threshold photoelectron study of naphthalene, anthracene, pyrene, 1,2-dihydronaphthalene, and 9,10-dihydroanthracene.

Valérie Blanchet

Résumé

Threshold photoelectron spectra (TPESs) were obtained for naphthalene, anthracene, pyrene, 1,2-dihydronaphthalene, and 9,10-dihydroanthracene using imaging photoelectron photoion coincidence spectroscopy, from threshold to a photon energy of ∼20 eV. Outer valence Green's function calculations at the OVGF∕cc-pVTZ level of theory were used to assign molecular orbitals to the observed TPES features. There is generally good agreement between the predicted and observed bands. Threshold regions for each molecule exhibit vibrational structure which is readily assigned based on previous PES studies. While the measured adiabatic ionization energies (IE(a)) for naphthalene, anthracene, and pyrene are in good agreement with previous works, new values are reported for the two dihydro species (1,2-dihydronaphthalene, 8.010 ± 0.010 eV and 9,10-dihydroanthracene, 8.335 ± 0.010 eV). A comparison is also made with the G3∕∕B3LYP composite method, which consistently overestimates the IE values by 0.06-0.09 eV. The double ionization energies for anthracene and pyrene have been measured to be 19.3 ± 0.2 and 19.8 ± 0.2 eV, respectively.

Dates et versions

hal-00808089 , version 1 (04-04-2013)

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Paul M Mayer, Valérie Blanchet, Christine Joblin. Threshold photoelectron study of naphthalene, anthracene, pyrene, 1,2-dihydronaphthalene, and 9,10-dihydroanthracene.. Journal of Chemical Physics, 2011, 134 (24), pp.244312. ⟨10.1063/1.3604933⟩. ⟨hal-00808089⟩
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