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

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:

www

Organization unit

Faculty of Philosophy and Science in Opava

DOI

http://dx.doi.org/10.1080/00268976.2013.793829

UT WoS

000327514600014

Keywords in English

Helio nitrogen molecular dication; HeN2+; Inert gas molecular ions

Tags

UF

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.
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