Versuch 7 T:2011-05-24 Calculating Vertical Spectra with TD-DFT ...

theochem.uni.jena.de

Versuch 7 T:2011-05-24 Calculating Vertical Spectra with TD-DFT ...

FSU Jena, Institut für Physikalische Chemie, VF 7, St. Kupfer, M. Richter SS2011 6FormaldehydeState Transition Expt.1 A 2 n → 3db 1 9.221 A 2 n → 3pb 1 8.381 B 1 σ → π∗ 8.681 B 2 n → 3pa 1 8.123 B 2 n → 3pa 1 7.961 A 1 n → 3pb 2 7.973 A 1 n → 3pb 2 7.791 B 2 n → 3sa 1 7.093 B 2 n → 3sa 1 6.833 A 1 π → π∗ 5.531 A 2 π → π∗ 3.943 A 2 π → π∗ 3.50

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