Ab initio approaches for N(2)(+)and N-2(+)/He ions towards modeling of the N(2)(+)ion in cold helium plasma
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61989100:27240/22:10251531
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Ab initio approaches for N(2)(+)and N-2(+)/He ions towards modeling of the N(2)(+)ion in cold helium plasma
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational and Theoretical Chemistry
ISSN
2210-271X
e-ISSN
1872-7999
Volume of the periodical
1215
Issue of the periodical within the volume
September
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
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UT code for WoS article
000861378800007
EID of the result in the Scopus database
2-s2.0-85134701671