Ab initio approaches for N(2)(+)and N-2(+)/He ions towards modeling of the N(2)(+)ion in cold helium plasma

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F22%3A10251531" target="_blank" >RIV/61989100:27740/22:10251531 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27240/22:10251531

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S2210271X22002225?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2210271X22002225?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.comptc.2022.113809" target="_blank" >10.1016/j.comptc.2022.113809</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio approaches for N(2)(+)and N-2(+)/He ions towards modeling of the N(2)(+)ion in cold helium plasma

Popis výsledku v původním jazyce

As a first step towards realistic modeling of transport properties of the N-2(+) ion in helium gas, detailed investigations of the electronic structure of the ion as well as the N-2(+) /He collision complex have been performed with the main focus on computational efficiency and accuracy. A broad range of correlation consistent basis sets and representative orbital spaces have been considered for both computationally cheap multi-configuration self -consistent field (MCSCF) methods and benchmark multi-reference configuration interaction (MRCI) approaches. It has been found that the computationally advantageous MCSCF approach, even if combined with basis sets of moderate sizes, leads to an acceptable accuracy and is thus suitable for direct dynamics simulations of N+2 /He collisions to be addressed in subsequent works.

Název v anglickém jazyce

Ab initio approaches for N(2)(+)and N-2(+)/He ions towards modeling of the N(2)(+)ion in cold helium plasma

Popis výsledku anglicky

As a first step towards realistic modeling of transport properties of the N-2(+) ion in helium gas, detailed investigations of the electronic structure of the ion as well as the N-2(+) /He collision complex have been performed with the main focus on computational efficiency and accuracy. A broad range of correlation consistent basis sets and representative orbital spaces have been considered for both computationally cheap multi-configuration self -consistent field (MCSCF) methods and benchmark multi-reference configuration interaction (MRCI) approaches. It has been found that the computationally advantageous MCSCF approach, even if combined with basis sets of moderate sizes, leads to an acceptable accuracy and is thus suitable for direct dynamics simulations of N+2 /He collisions to be addressed in subsequent works.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Computational and Theoretical Chemistry

ISSN

2210-271X

e-ISSN

1872-7999

Svazek periodika

1215

Číslo periodika v rámci svazku

September

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

—

Kód UT WoS článku

000861378800007

EID výsledku v databázi Scopus

2-s2.0-85134701671