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 language | English |
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Pages (from-to) | 60-62 |
Number of pages | 3 |
Journal | Chemical Physics Letters |
Volume | 34 |
Issue number | 1 |
DOIs | |
State | Published - 1 Jul 1975 |