Screening in resonant X-ray emission of molecules

Hans Ågren*, Yi Luo, Faris Gelmukhanov, Hans Jørgen Aa Jensen

*Kontaktforfatter for dette arbejde

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

We explore the effects of screening in resonant X-ray emission from molecules by means of unconstrained multi-configurational self-consistent field optimizations of each state involved in the resonant and nonresonant X-ray processes. It is found that, although screening can produce shifts in transition energies of a few eV, its effect on the transition intensities is relatively minor. Using results from the investigated molecules, we find that the screening is quite dependent on the type of molecule - saturated versus unsaturated - and on the core site, but depends little on the particular core shell for a given core site. A differential core level screening, relating to the X-ray chemical shift, can still be noted. The consequence of the findings for analysing general resonant X-ray emission spectra is discussed. Keywords: Chemical shift; Resonant X-ray emission; Screening; Self-consistent field optimization.

OriginalsprogEngelsk
TidsskriftJournal of Electron Spectroscopy and Related Phenomena
Vol/bind82
Udgave nummer1-2
Sider (fra-til)125-134
Antal sider10
ISSN0368-2048
StatusUdgivet - nov. 1996

Fingeraftryk

Screening
screening
X rays
Molecules
Chemical shift
molecules
x rays
self consistent fields
chemical equilibrium
optimization
Core levels
emission spectra
shift
energy

Citer dette

Ågren, Hans ; Luo, Yi ; Gelmukhanov, Faris ; Jensen, Hans Jørgen Aa. / Screening in resonant X-ray emission of molecules. I: Journal of Electron Spectroscopy and Related Phenomena. 1996 ; Bind 82, Nr. 1-2. s. 125-134.
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Screening in resonant X-ray emission of molecules. / Ågren, Hans; Luo, Yi; Gelmukhanov, Faris; Jensen, Hans Jørgen Aa.

I: Journal of Electron Spectroscopy and Related Phenomena, Bind 82, Nr. 1-2, 11.1996, s. 125-134.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Screening in resonant X-ray emission of molecules

AU - Ågren, Hans

AU - Luo, Yi

AU - Gelmukhanov, Faris

AU - Jensen, Hans Jørgen Aa

PY - 1996/11

Y1 - 1996/11

N2 - We explore the effects of screening in resonant X-ray emission from molecules by means of unconstrained multi-configurational self-consistent field optimizations of each state involved in the resonant and nonresonant X-ray processes. It is found that, although screening can produce shifts in transition energies of a few eV, its effect on the transition intensities is relatively minor. Using results from the investigated molecules, we find that the screening is quite dependent on the type of molecule - saturated versus unsaturated - and on the core site, but depends little on the particular core shell for a given core site. A differential core level screening, relating to the X-ray chemical shift, can still be noted. The consequence of the findings for analysing general resonant X-ray emission spectra is discussed. Keywords: Chemical shift; Resonant X-ray emission; Screening; Self-consistent field optimization.

AB - We explore the effects of screening in resonant X-ray emission from molecules by means of unconstrained multi-configurational self-consistent field optimizations of each state involved in the resonant and nonresonant X-ray processes. It is found that, although screening can produce shifts in transition energies of a few eV, its effect on the transition intensities is relatively minor. Using results from the investigated molecules, we find that the screening is quite dependent on the type of molecule - saturated versus unsaturated - and on the core site, but depends little on the particular core shell for a given core site. A differential core level screening, relating to the X-ray chemical shift, can still be noted. The consequence of the findings for analysing general resonant X-ray emission spectra is discussed. Keywords: Chemical shift; Resonant X-ray emission; Screening; Self-consistent field optimization.

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