On the computations of interatomic Coulombic decay widths with R-matrix method

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F17%3A10372302" target="_blank" >RIV/00216208:11320/17:10372302 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1063/1.4989538" target="_blank" >http://dx.doi.org/10.1063/1.4989538</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4989538" target="_blank" >10.1063/1.4989538</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On the computations of interatomic Coulombic decay widths with R-matrix method

Popis výsledku v původním jazyce

Interatomic Coulombic Decay (ICD) is a general mechanism in which an excited atom can transfer its excess energy to a neighbor which is thus ionized. ICD belongs to the family of Feshbach resonance processes, and, as such, states undergoing ICD are characterized by their energy width. In this work, we investigate the computations of ICD widths using the R-matrix method as implemented in the UKRmol package. Helium dimer is used here as a benchmark system. The results are compared with those obtained with the well established Fano-Algebraic Diagrammatic Construction method. It is shown that the R-matrix method in its present implementation provides accurate total and partial widths if the kinetic energy of the ICD electron is lower than 10 eV. Advantages and limitations of the R-matrix method on the computations of ICD widths are discussed. Published by AIP Publishing.

Název v anglickém jazyce

On the computations of interatomic Coulombic decay widths with R-matrix method

Popis výsledku anglicky

Interatomic Coulombic Decay (ICD) is a general mechanism in which an excited atom can transfer its excess energy to a neighbor which is thus ionized. ICD belongs to the family of Feshbach resonance processes, and, as such, states undergoing ICD are characterized by their energy width. In this work, we investigate the computations of ICD widths using the R-matrix method as implemented in the UKRmol package. Helium dimer is used here as a benchmark system. The results are compared with those obtained with the well established Fano-Algebraic Diagrammatic Construction method. It is shown that the R-matrix method in its present implementation provides accurate total and partial widths if the kinetic energy of the ICD electron is lower than 10 eV. Advantages and limitations of the R-matrix method on the computations of ICD widths are discussed. Published by AIP Publishing.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10300 - Physical sciences

Projekt

<a href="/cs/project/GA17-10866S" target="_blank" >GA17-10866S: Vlastnosti autoionizujících stavů v atomech, molekulách a klastrech</a><br>

Návaznosti

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

Rok uplatnění

2017

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

—

Svazek periodika

146

Číslo periodika v rámci svazku

24

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

—

Kód UT WoS článku

000404302600009

EID výsledku v databázi Scopus

2-s2.0-85021639178