On the controversial assignment of the ionization potentials of formaldehyde

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

doi:10.1016/0009-2614(75)80200-4

On the controversial assignment of the ionization potentials of formaldehyde

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

TUM Emeriti of Excellence

Technische Universität München

Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

41 Zitate (Scopus)

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.

Originalsprache	Englisch
Seiten (von - bis)	60-62
Seitenumfang	3
Fachzeitschrift	Chemical Physics Letters
Jahrgang	34
Ausgabenummer	1
DOIs	https://doi.org/10.1016/0009-2614(75)80200-4
Publikationsstatus	Veröffentlicht - 1 Juli 1975

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title = "On the controversial assignment of the ionization potentials of formaldehyde",

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.",

author = "Cederbaum, {L. S.} and W. Domcke and {von Niessen}, W.",

year = "1975",

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AU - Domcke, W.

AU - von Niessen, W.

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N2 - 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.

AB - 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.

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U2 - 10.1016/0009-2614(75)80200-4

DO - 10.1016/0009-2614(75)80200-4

M3 - Article

AN - SCOPUS:0004684852

SN - 0009-2614

VL - 34

SP - 60

EP - 62

JO - Chemical Physics Letters

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On the controversial assignment of the ionization potentials of formaldehyde

Abstract

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