Ionization potentials of HCN and HNC by a green’s function method

W. Von Niessen; L. S. Cederbaum; W. Domcke; G. H.F. Diercksen

doi:10.1080/00268977600102451

Ionization potentials of HCN and HNC by a green’s function method

W. Von Niessen, L. S. Cederbaum, W. Domcke, G. H.F. Diercksen

TUM Emeriti of Excellence

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

Abstract

The vertical valence ionization potentials of HCN and HNC have been calculated by a many-body Green’s function method using extended basis sets including polarization functions. For HCN the agreement of the computed ionization potentials with experiment is very satisfactory. The ordering is 1π, 3σ, 2σ. The ionization potentials of HNC have not been measured yet. The calculated ordering is 3σ, 1π, 2σ. The electronic structure of the two molecules is seen to differ.

Original language	English
Pages (from-to)	1057-1061
Number of pages	5
Journal	Molecular Physics
Volume	32
Issue number	4
DOIs	https://doi.org/10.1080/00268977600102451
State	Published - Oct 1976

Access to Document

10.1080/00268977600102451

Cite this

@article{0cf6407730c044e8a0cb34a35c15fc9e,

title = "Ionization potentials of HCN and HNC by a green{\textquoteright}s function method",

abstract = "The vertical valence ionization potentials of HCN and HNC have been calculated by a many-body Green{\textquoteright}s function method using extended basis sets including polarization functions. For HCN the agreement of the computed ionization potentials with experiment is very satisfactory. The ordering is 1π, 3σ, 2σ. The ionization potentials of HNC have not been measured yet. The calculated ordering is 3σ, 1π, 2σ. The electronic structure of the two molecules is seen to differ.",

author = "\{Von Niessen\}, W. and Cederbaum, \{L. S.\} and W. Domcke and Diercksen, \{G. H.F.\}",

year = "1976",

month = oct,

doi = "10.1080/00268977600102451",

language = "English",

volume = "32",

pages = "1057--1061",

journal = "Molecular Physics",

issn = "0026-8976",

publisher = "Taylor and Francis Ltd.",

number = "4",

}

TY - JOUR

T1 - Ionization potentials of HCN and HNC by a green’s function method

AU - Von Niessen, W.

AU - Cederbaum, L. S.

AU - Domcke, W.

AU - Diercksen, G. H.F.

PY - 1976/10

Y1 - 1976/10

N2 - The vertical valence ionization potentials of HCN and HNC have been calculated by a many-body Green’s function method using extended basis sets including polarization functions. For HCN the agreement of the computed ionization potentials with experiment is very satisfactory. The ordering is 1π, 3σ, 2σ. The ionization potentials of HNC have not been measured yet. The calculated ordering is 3σ, 1π, 2σ. The electronic structure of the two molecules is seen to differ.

AB - The vertical valence ionization potentials of HCN and HNC have been calculated by a many-body Green’s function method using extended basis sets including polarization functions. For HCN the agreement of the computed ionization potentials with experiment is very satisfactory. The ordering is 1π, 3σ, 2σ. The ionization potentials of HNC have not been measured yet. The calculated ordering is 3σ, 1π, 2σ. The electronic structure of the two molecules is seen to differ.

UR - http://www.scopus.com/inward/record.url?scp=16244380578&partnerID=8YFLogxK

U2 - 10.1080/00268977600102451

DO - 10.1080/00268977600102451

M3 - Article

AN - SCOPUS:16244380578

SN - 0026-8976

VL - 32

SP - 1057

EP - 1061

JO - Molecular Physics

JF - Molecular Physics

IS - 4

ER -

Ionization potentials of HCN and HNC by a green’s function method

Abstract

Access to Document

Other files and links

Fingerprint

Cite this