Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00506569" target="_blank" >RIV/61388955:_____/18:00506569 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/18:10377650

Výsledek na webu

<a href="http://hdl.handle.net/11104/0297799" target="_blank" >http://hdl.handle.net/11104/0297799</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevA.97.022704" target="_blank" >10.1103/PhysRevA.97.022704</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model

Popis výsledku v původním jazyce

We present a simple two-dimensional model of the indirect dissociative recombination process. The model has one electronic and one nuclear degree of freedom and it can be solved to high precision, without making any physically motivated approximations, by employing the exterior complex scaling method together with the finite-elements method and discrete variable representation. The approach is applied to solve a model for dissociative recombination of H-2(+) in the singlet ungerade channels, and the results serve as a benchmark to test validity of several physical approximations commonly used in the computational modeling of dissociative recombination for real molecular targets. The second, approximate, set of calculations employs a combination of multichannel quantum defect theory and frame transformation into a basis of Siegert pseudostates. The cross sections computed with the two methods are compared in detail for collision energies from 0 to 2 eV.

Název v anglickém jazyce

Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model

Popis výsledku anglicky

We present a simple two-dimensional model of the indirect dissociative recombination process. The model has one electronic and one nuclear degree of freedom and it can be solved to high precision, without making any physically motivated approximations, by employing the exterior complex scaling method together with the finite-elements method and discrete variable representation. The approach is applied to solve a model for dissociative recombination of H-2(+) in the singlet ungerade channels, and the results serve as a benchmark to test validity of several physical approximations commonly used in the computational modeling of dissociative recombination for real molecular targets. The second, approximate, set of calculations employs a combination of multichannel quantum defect theory and frame transformation into a basis of Siegert pseudostates. The cross sections computed with the two methods are compared in detail for collision energies from 0 to 2 eV.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Physical Review A

ISSN

2469-9926

e-ISSN

—

Svazek periodika

97

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

022704

Kód UT WoS článku

000424374600005

EID výsledku v databázi Scopus

2-s2.0-85042145661