Theoretical study of the HeN22+ dication

@article{46721,
   author = {Hubač, Ivan and Horny, Luboš and Mach, Pavel and Masarik, Jozef and Wilson, Stephen},
   article_location = {GB - Spojené království Velké Británie a},
   article_number = {24},
   doi = {http://dx.doi.org/10.1080/00268976.2013.793829},
   keywords = {Helio nitrogen molecular dication; HeN2+; Inert gas molecular ions},
   language = {eng},
   issn = {0026-8976},
   journal = {MOLECULAR PHYSICS},
   title = {Theoretical study of the HeN22+ dication},
   url = {https://www.tandfonline.com/doi/abs/10.1080/00268976.2013.793829#.U1eUrn8ufao},
   volume = {111},
   year = {2013}
}

TY  - JOUR
ID  - 46721
AU  - Hubač, Ivan - Horny, Luboš - Mach, Pavel - Masarik, Jozef - Wilson, Stephen
PY  - 2013
TI  - Theoretical study of the HeN22+ dication
JF  - MOLECULAR PHYSICS
VL  - 111
IS  - 24
SP  - 3801-3807
EP  - 3801-3807
SN  - 00268976
KW  - Helio nitrogen molecular dication
KW  - HeN2+
KW  - Inert gas molecular ions
UR  - https://www.tandfonline.com/doi/abs/10.1080/00268976.2013.793829#.U1eUrn8ufao
N2  - 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.
ER  - 

HUBAČ, Ivan, Luboš HORNY, Pavel MACH, Jozef MASARIK a Stephen WILSON. Theoretical study of the HeN22+ dication. \textit{MOLECULAR PHYSICS}. GB - Spojené království Velké Británie a, 2013, roč.~111, č.~24, s.~3801-3807. ISSN~0026-8976. Dostupné z: https://dx.doi.org/10.1080/00268976.2013.793829.