Summary
Singlet excitation energies of 18 organic molecules have been calculated using MNDO and AM1 semiempirical methods with limited configuration interaction. While both procedures systematically overstabilize energies of excited states, the ordering of states and the effects of substituents are reproduced, with AM1 being slightly better suited than MNDO. The best agreement with experiment was obtained for conjugated systems.
Zusammenfassung
Es wurden die Singlet-Anregungsenergien von 18 organischen Molekülen mittels der semiempirischen MNDO- und AM1-Methode mit beschränkter Konfigurationswechselwirkung berechnet. Beide Methoden zeigen eine systematische Überstabilisierung von angeregten Zuständen, die Reihenfolge der Zustände und die Substituenteneffekte werden jedoch gut wiedergegeben, wobei sich AM1 als etwas zuverlässiger erwies. Die beste Übereinstimmung wurde für konjugierte Systeme gefunden.
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Ertl, P. Energies of excited states calculated with MNDO and AM1. Monatsh Chem 122, 1015–1018 (1991). https://doi.org/10.1007/BF00811109
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DOI: https://doi.org/10.1007/BF00811109