Theoretical study of the HeN22+ dication

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

Article in a journal

Field of Study

10301 Atomic, molecular and chemical physics

Confidentiality degree

is not subject to a state or trade secret

References:

www

Impact factor

Impact factor: 1.642

Organization unit

Faculty of Philosophy and Science in Opava

DOI

https://doi.org/10.1080/00268976.2013.793829

UT WoS

000327514600014

EID Scopus

2-s2.0-84890167872

Keywords in English

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

Abstract

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.

Cite

HUBAČ, Ivan; Luboš HORNY; Pavel MACH; Jozef MASARIK and Stephen WILSON. Theoretical study of the HeN22+ dication. MOLECULAR PHYSICS. GB - Spojené království Velké Británie a, 2013, vol. 111, No 24, p. 3801-3807. ISSN 0026-8976. Available from: https://doi.org/10.1080/00268976.2013.793829.

@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 = {https://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 and Stephen WILSON. Theoretical study of the HeN22+ dication. \textit{MOLECULAR PHYSICS}. GB - Spojené království Velké Británie a, 2013, vol.~111, No~24, p.~3801-3807. ISSN~0026-8976. Available from: https://doi.org/10.1080/00268976.2013.793829.

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