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ID 18823
file
creator
Odelius, Michael
Nordlund, Dennis
Nilsson, Anders
Bluhm, Hendrik
Pettersson, Lars G. M.
abstract
We report a new theoretical procedure for calculating Auger decay transition rates including effects of core-hole excited-state dynamics. Our procedure was applied to the normal and first resonant Auger processes of gas-phase water and compared to high-resolution experiments. In the normal Auger decay, calculated Auger spectra were found to be insensitive to the dynamics, while the repulsive character of the first resonant core-excited state makes the first resonantly excited Auger decay spectra depend strongly on the dynamics. The ultrafast dissociation of water upon O(1s)→4a1 excitation was analyzed and found to be very sensitive to initial vibrational distortions in the ground state which furthermore affect the excitation energy. Our calculated spectra reproduce the experimental Auger spectra except for the Franck-Condon vibrational structure which is not included in the procedure. We found that the Auger decay of OH and O fragments contributes to the total intensity, and that the contribution from these fragments increases with increasing excitation energy.
journal title
Journal of Chemical Physics
volume
Volume 124
issue
Issue 6
start page
064307-1
end page
064307-9
date of issued
2006-02-10
publisher
American Institute of Physics
issn
0021-9606
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
publisher
rights
Copyright (c) 2006 American Institute of Physics.
relation url
department
Graduate School of Science