Ab initio calculations of molecular double Auger decay rates

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio calculations of molecular double Auger decay rates

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Ab initio calculations of molecular double Auger decay rates

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10300 - Physical sciences

Projekt

<a href="/cs/project/GA22-22658S" target="_blank" >GA22-22658S: Mnoha-elektronové rozpadové procesy ve víceatomových systémech</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

161

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

174102

Kód UT WoS článku

001346512600023

EID výsledku v databázi Scopus

2-s2.0-85208290414