Theoretical study of the HeN22+ dication

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F47813059%3A19240%2F13%3A%230004794" target="_blank" >RIV/47813059:19240/13:#0004794 - isvavai.cz</a>
Result on the web
<a href="http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.793829#.U1eUrn8ufao" target="_blank" >http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.793829#.U1eUrn8ufao</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2013.793829" target="_blank" >10.1080/00268976.2013.793829</a>

Result language
angličtina
Original language name
Theoretical study of the HeN22+ dication
Original language description
The structure and stability of the helio nitrogen molecular dication, HeN2+ (2), is investigated by means of standard quantum chemical methods based on both single-reference and multi-reference formalisms. Sequences of correlation consistent basis sets are employed to establish convergence with respect to the size and the quality of the single-particle basis set. MRCI and CASPT2 calculations are reported for the HeN2+ (2) ground-state ion which is found to be metastable. The barrier for the transition state of the reaction HeN2+ (2) N+ ...NHe+ N+ + NHe+ is calculated to be 59.5 kcalsmol(-1). The structure of the transition state NHeN2+ was also determined from calculations using the MRCI and CASPT2 methods.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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