Modeling of HeN+ clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of He3+

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F07%3AA0800LW0" target="_blank" >RIV/61988987:17310/07:A0800LW0 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Modeling of HeN+ clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of He3+
Original language description
Accurate energy {it ab initio} calculations have been performed for three lowest electronic states of He$_3^+$ using the internally contracted multireference configuration interaction (icMRCI) method and an augmented correlation-consistent basis set ofatomic orbitals. A broad range of He$_3^+$ geometries has been considered and the calculated energies have been represented analytically. The present results are thoroughly checked in comparison with data available the literature.
Czech name
Modelování klastrů HeN+ I. Ab initio a analatyické potenciály pro základní a dva nejnižší excitované stavy He3+.
Czech description
Byly provedeny výpočty energií He3+ pro základní a první dva excitované stavy a pro rozsáhlou třídu konfigurací. Získané energie byly reprezentovány analyticky.

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA203%2F04%2F2146" target="_blank" >GA203/04/2146: Modelling of helium ionic clusters: structure, spectra, thermodynamics, and dynamics</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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