A diabatic model for photoionization. Application to the inner valence x-ray photoelectron spectrum of acetylene

A. Flores-Riveros; H. Ågren; R. Brammer; H. J. Aa. Jensen

doi:10.1063/1.451456

A diabatic model for photoionization. Application to the inner valence x-ray photoelectron spectrum of acetylene

A. Flores-Riveros^*, H. Ågren, R. Brammer, H. J. Aa. Jensen

^*Kontaktforfatter for dette arbejde

Institut for Fysik, Kemi og Farmaci

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

Abstrakt

A two-state diabatic model for high-energy photoionization is proposed and applied to the inner valence x-ray photoelectron spectrum of acetylene. The diabatic electronic representation is accomplished by calculating the first order nonadiabatic coupling over the vibrational normal modes. The photoionization overlap amplitudes are expressed in terms of this new basis which is related to the adiabatic representation via an orthogonal transformation. The nonadiabatic (vibronic) coupling leads to a significant redistribution of photoelectron intensity for the totally symmetric states in the inner valence region. This finding resolves previous ambiguities in the analysis of the spectrum.

Originalsprog	Engelsk
Tidsskrift	The Journal of Chemical Physics
Vol/bind	85
Udgave nummer	11
Sider (fra-til)	6270-6275
Antal sider	6
ISSN	0021-9606
DOI	https://doi.org/10.1063/1.451456
Status	Udgivet - 1. jan. 1986

Dokumenter og links

10.1063/1.451456

Link to publication in Scopus

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Citationsformater

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T1 - A diabatic model for photoionization. Application to the inner valence x-ray photoelectron spectrum of acetylene

AU - Flores-Riveros, A.

AU - Ågren, H.

AU - Brammer, R.

AU - Jensen, H. J. Aa.

PY - 1986/1/1

Y1 - 1986/1/1

N2 - A two-state diabatic model for high-energy photoionization is proposed and applied to the inner valence x-ray photoelectron spectrum of acetylene. The diabatic electronic representation is accomplished by calculating the first order nonadiabatic coupling over the vibrational normal modes. The photoionization overlap amplitudes are expressed in terms of this new basis which is related to the adiabatic representation via an orthogonal transformation. The nonadiabatic (vibronic) coupling leads to a significant redistribution of photoelectron intensity for the totally symmetric states in the inner valence region. This finding resolves previous ambiguities in the analysis of the spectrum.

AB - A two-state diabatic model for high-energy photoionization is proposed and applied to the inner valence x-ray photoelectron spectrum of acetylene. The diabatic electronic representation is accomplished by calculating the first order nonadiabatic coupling over the vibrational normal modes. The photoionization overlap amplitudes are expressed in terms of this new basis which is related to the adiabatic representation via an orthogonal transformation. The nonadiabatic (vibronic) coupling leads to a significant redistribution of photoelectron intensity for the totally symmetric states in the inner valence region. This finding resolves previous ambiguities in the analysis of the spectrum.

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