Adiabatic potential-energy curves of long-range Rydberg molecules: Two-electron R -matrix approach

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F16%3A00455795" target="_blank" >RIV/61388955:_____/16:00455795 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0256431" target="_blank" >http://hdl.handle.net/11104/0256431</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevA.93.012515" target="_blank" >10.1103/PhysRevA.93.012515</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Adiabatic potential-energy curves of long-range Rydberg molecules: Two-electron R -matrix approach

Popis výsledku v původním jazyce

We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. Only diatomic molecules are considered. The method is based on a two-electron R -matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is put into a test by its application to a study of Rydberg states of the hydrogen molecule for internuclear distances R from 20 to 400 bohrs and energies corresponding to n from 3 to 22. The results are compared with previous quantum chemical calculations (lower quantum numbers n ) and computations based on contact-potential models (higher quantum numbers n ).n

Název v anglickém jazyce

Adiabatic potential-energy curves of long-range Rydberg molecules: Two-electron R -matrix approach

Popis výsledku anglicky

We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. Only diatomic molecules are considered. The method is based on a two-electron R -matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is put into a test by its application to a study of Rydberg states of the hydrogen molecule for internuclear distances R from 20 to 400 bohrs and energies corresponding to n from 3 to 22. The results are compared with previous quantum chemical calculations (lower quantum numbers n ) and computations based on contact-potential models (higher quantum numbers n ).n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GP14-15989P" target="_blank" >GP14-15989P: Interakce elektronů s neutrálními polyatomickými molekulami a s kladními molekulárními ionty</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Physical Review. A

ISSN

1050-2947

e-ISSN

—

Svazek periodika

93

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

16

Strana od-do

012515

Kód UT WoS článku

000368474800005

EID výsledku v databázi Scopus

2-s2.0-84955447849