J
2013
Theoretical study of the HeN22+ dication
HUBAČ, Ivan, Luboš HORNY, Pavel MACH, Jozef MASARIK, Stephen WILSON et. al.
Basic information
Original name
Theoretical study of the HeN22+ dication
Authors
HUBAČ, Ivan, Luboš HORNY, Pavel MACH, Jozef MASARIK and Stephen WILSON
Edition
MOLECULAR PHYSICS, GB - Spojené království Velké Británie a, 2013, 0026-8976
Other information
Type of outcome
Článek v odborném periodiku
Field of Study
10301 Atomic, molecular and chemical physics
Confidentiality degree
není předmětem státního či obchodního tajemství
Organization unit
Faculty of Philosophy and Science in Opava
Keywords in English
Helio nitrogen molecular dication; HeN2+; Inert gas molecular ions
Tags
International impact, Reviewed
V originále
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.
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