On the controversial assignment of the ionization potentials of formaldehyde

L. S. Cederbaum, W. Domcke, W. von Niessen

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

Abstract

The Hartree-Fock calculations and the SCF Xα scattered-wave method using overlapping spheres predict a different ordering of the ionization potentials of formaldehyde. To clarify the problem a Green's function approach including many-body effects is used. The calculated ionization potentials as well as the vibrational structure of the bands agree well with experiment. We conclude the Hartree-Fock assignment to be the correct one.

Original languageEnglish
Pages (from-to)60-62
Number of pages3
JournalChemical Physics Letters
Volume34
Issue number1
DOIs
StatePublished - 1 Jul 1975

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