Ab initio calculations of molecular double Auger decay rates

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10492748" target="_blank" >RIV/00216208:11320/24:10492748 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=QoG~8oGLYT" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=QoG~8oGLYT</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0225485" target="_blank" >10.1063/5.0225485</a>

Result language
angličtina
Original language name
Ab initio calculations of molecular double Auger decay rates
Original language description
We report on the application of the recently developed Fano-ADC(2,2) method to compute total and partial Auger decay widths of molecular core-hole states, including explicit evaluation of double Auger decay branching ratios. The method utilizes the fast-convergent intermediate state representation to construct many-electron wave functions and is readily applicable to atoms, molecules, and clusters. The ADC(2,2) scheme describes the initial and final states of the normal Auger decay consistently up to the second order of perturbation theory. In addition, excitations with two electrons in the continuum provide access to three-electron decay modes. The method yields decay widths and the Auger electron spectra in excellent agreement with the experiment, demonstrating the high accuracy of partial widths. The average relative error of double Auger decay branching ratios compared to available experimental data is about 30%, which should be evaluated as an excellent result considering the universality of the method, the complexity of the double decay process, and the neglection of nuclear motion in this study.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10300 - Physical sciences

Project
<a href="/en/project/GA22-22658S" target="_blank" >GA22-22658S: Multi-electron decay processes in polyatomic systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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