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On the correlation between photoelectron and electronic spectra in trans ‐ azomethane
Author(s) -
Haselbach E.,
Schmelzer A.
Publication year - 1971
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19710540608
Subject(s) - cndo/2 , chemistry , mindo , ionization , ionization energy , spectral line , coulomb , computational chemistry , sequence (biology) , atomic physics , molecule , electron , ion , quantum mechanics , organic chemistry , physics , biochemistry
A possibility of correlating electronic and photoelectron spectra is discussed, using trans ‐azomethane as an example. The Coulomb and exchange integrals required were obtained by three semi‐empirical SCF‐methods: MINDO/2, CNDO/2, and a modified CNDO method. The orbital energies were taken as minus the corresponding experimental ionization potentials. The sequence of the transition energies Δ E ( n s → π*) Δ E ( n a → π*) < Δ E (π → π*) is found to be different from the ionization potential sequence IP ( n s ) < IP (π) < IP ( n a ), in agreement with previous spectroscopic studies; the results support the latest view that the π → π* transition of the azo group occurs at around 12 eV.