Detailed Information on Publication Record
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
Language
English
Type of outcome
Článek v odborném periodiku
Field of Study
10301 Atomic, molecular and chemical physics
Confidentiality degree
není předmětem státního či obchodního tajemství
References:
Organization unit
Faculty of Philosophy and Science in Opava
UT WoS
000327514600014
Keywords in English
Helio nitrogen molecular dication; HeN2+; Inert gas molecular ions
Tags
Tags
International impact, Reviewed
Změněno: 11/2/2021 14:30, Mgr. Pavlína Jalůvková
Abstract
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.