An ab initio CI study of the ground and excited states of p-quinodimethane |
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Authors: | Tae -Kyu Ha |
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Institution: | (1) Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH-Zentrum, CH-8092 Zurich, Switzerland |
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Abstract: | Configuration interaction (CI) studies of the ground, electronically excited singlet and triplet states and of the ionized states (cations) are reported for p- quinodimethane (p-xylylene). The calculated ionization potentials are compared with the experimental photoelectron spectrum for the low-energy ionization region. The two high-energy low-intensity flanks of the second and third band observed in the photoelectron spectrum are assigned to be due to the two non-Koopmans' cation states, ascribing to shake-up ionizations.The calculated singlet-singlet and singlet-triplet excitation energies are compared with previous semiempirical MO results and experimental data. |
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Keywords: | p-xylylene ab initio calculations ionization potentials excited states |
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