ISSN:
1432-2234
Keywords:
p-xylylene
;
ab initio calculations
;
ionization potentials
;
excited states
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00551112
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