HUBAČ, Ivan, Luboš HORNY, Pavel MACH, Jozef MASARIK a Stephen WILSON. Theoretical study of the HeN22+ dication. 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. |
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@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.
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