Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00604976" target="_blank" >RIV/61388955:_____/25:00604976 - isvavai.cz</a>

Výsledek na webu

<a href="https://journals.aps.org/pra/abstract/10.1103/PhysRevA.111.012805#abstract" target="_blank" >https://journals.aps.org/pra/abstract/10.1103/PhysRevA.111.012805#abstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevA.111.012805" target="_blank" >10.1103/PhysRevA.111.012805</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H2

Popis výsledku v původním jazyce

This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation (EDFT) treatment, which is needed to map fixed-nuclei electron-molecule scattering matrices into an energy-dependent laboratory-frame scattering matrix with vibrational channel indices. The EDFT mapping can now be carried out even when the target molecule possesses multiple low-energy potential curves, significantly transcending previous applications. Second, it implements a method to extract the rest of the full laboratory-frame scattering matrix, i.e., the columns and rows describing input and/or output dissociation channels. The treatment is benchmarked in this article against the essentially exact solution of a refined two-dimensional model of the singlet gerade Σ symmetry of H2. Our tests demonstrate that the theory accurately maps fixed-nuclei scattering information, of the type provided by existing electron-molecule computer codes, into a laboratory-frame scattering matrix that includes both ionization and dissociation. This treatment can provide a general framework applicable to a broad class of electron collision processes involving diatomic target ions, suitable for an accurate description of challenging processes such as dissociative recombination.

Název v anglickém jazyce

Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H2

Popis výsledku anglicky

This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation (EDFT) treatment, which is needed to map fixed-nuclei electron-molecule scattering matrices into an energy-dependent laboratory-frame scattering matrix with vibrational channel indices. The EDFT mapping can now be carried out even when the target molecule possesses multiple low-energy potential curves, significantly transcending previous applications. Second, it implements a method to extract the rest of the full laboratory-frame scattering matrix, i.e., the columns and rows describing input and/or output dissociation channels. The treatment is benchmarked in this article against the essentially exact solution of a refined two-dimensional model of the singlet gerade Σ symmetry of H2. Our tests demonstrate that the theory accurately maps fixed-nuclei scattering information, of the type provided by existing electron-molecule computer codes, into a laboratory-frame scattering matrix that includes both ionization and dissociation. This treatment can provide a general framework applicable to a broad class of electron collision processes involving diatomic target ions, suitable for an accurate description of challenging processes such as dissociative recombination.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA21-12598S" target="_blank" >GA21-12598S: Teorie pro disociativni rekombinaci chladných molekulárních iontů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

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

2469-9934

Svazek periodika

111

Číslo periodika v rámci svazku

JAN 2025

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

15

Strana od-do

012805

Kód UT WoS článku

001413226900014

EID výsledku v databázi Scopus

2-s2.0-85214660800