ISSN:
1432-2234
Keywords:
C3H6 ring molecule, ionization potential of ∼
;
C2H4O ring molecule, ionization potential of ∼
;
C2H5N ring molecule, ionization potential of ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The vertical valence ionization potentials of cyclopropane, ethylene oxide and ethylene imine are calculated by a many-body Green's function method. For C3H6 the ordering of the ionization potentials is 2e′(σ), 1e″(π), 2a′1(σ), 1a″2(π), 1e′(σ). The assignment of the 2a′1 and the 1a″2 ionization potentials which has been controversial is thus clarified. The ordering is in agreement with the result obtained via Koopmans' theorem. For ethylene oxide and ethylene imine Koopmans' theorem fails in predicting the correct order of ionic states. For C2H4O the ordering of the ionization potentials is 2b 1(π), 4a 1, 1a 2(π), 2b 2,3a 1, 1b 1(π), 1b 2, 2a 1 and for C2H5N 6a′, 5a′, 3a″, 2a″, 4a′, 3a′, 1a″, 2a′. The agreement of the computed ionization potentials with the experimental values is very satisfactory.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548031
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