Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00498445" target="_blank" >RIV/61388955:_____/18:00498445 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevA.98.062706" target="_blank" >http://dx.doi.org/10.1103/PhysRevA.98.062706</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevA.98.062706" target="_blank" >10.1103/PhysRevA.98.062706</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process

Popis výsledku v původním jazyce

An alternative method is introduced to solve a simple two-dimensional model describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of freedom. The two-dimensional R matrix can be constructed simultaneously on the electronic and nuclear surfaces using all three forms developed previously for electron-atom and electron-molecule collisions. These are the eigenchannel R-matrix form, inversion technique of Nesbet and Robicheaux, and the Wigner-Eisenbud-type form using expansion over the poles of the symmetrized Hamiltonian. The 2D R-matrix method is employed to solve a simple model tailored to describe the dissociative recombination and the vibrational excitation of H2+ cation in the singlet ungerade symmetry 1Σu. These results then serve as a (near-exact) benchmark for the following calculation in which the R-matrix states are replaced by their Born-Oppenheimer approximations. The accuracy of this approach and its correction with the first-order nonadiabatic couplings are discussed.

Název v anglickém jazyce

Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process

Popis výsledku anglicky

An alternative method is introduced to solve a simple two-dimensional model describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of freedom. The two-dimensional R matrix can be constructed simultaneously on the electronic and nuclear surfaces using all three forms developed previously for electron-atom and electron-molecule collisions. These are the eigenchannel R-matrix form, inversion technique of Nesbet and Robicheaux, and the Wigner-Eisenbud-type form using expansion over the poles of the symmetrized Hamiltonian. The 2D R-matrix method is employed to solve a simple model tailored to describe the dissociative recombination and the vibrational excitation of H2+ cation in the singlet ungerade symmetry 1Σu. These results then serve as a (near-exact) benchmark for the following calculation in which the R-matrix states are replaced by their Born-Oppenheimer approximations. The accuracy of this approach and its correction with the first-order nonadiabatic couplings are discussed.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA18-02098S" target="_blank" >GA18-02098S: Teorie rozkladu molekul po srážce s elektronem</a><br>

Návaznosti

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

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

98

Číslo periodika v rámci svazku

DEC 2018

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

—

Kód UT WoS článku

000452949300003

EID výsledku v databázi Scopus

2-s2.0-85058662863