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
Article in a journal
Field of Study
10301 Atomic, molecular and chemical physics
Confidentiality degree
is not subject to a state or trade secret
Impact factor
Impact factor: 1.642
Marked to be transferred to RIV
No
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
In the original language
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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