Theoretical study of the helio hydrogen cyanide dication HeCNH2

The structure and stability of the helio hydrogen cyanide molecular ion, HeCNH 2+ , is investigated by standard quantum chemical methods. Single reference calculations are carried out using second-order perturbation theory (MP2), the coupled cluster expansion in the CCSD approximation, and the hybri...

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Bibliographic Details
Published in:Molecular physics 2009-11, Vol.107 (21), p.2275-2282
Main Authors: Uhlar, Milan, Mach, Pavel, Hubač, Ivan, Wilson, Stephen
Format: Article
Language:English
Subjects:
CASPT2
CASSCF
CCSD
CCSD(T)
HeCNH
helio hydrogen cyanide
inert gas molecules
interstellar molecules
MP2
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Summary:The structure and stability of the helio hydrogen cyanide molecular ion, HeCNH 2+ , is investigated by standard quantum chemical methods. Single reference calculations are carried out using second-order perturbation theory (MP2), the coupled cluster expansion in the CCSD approximation, and the hybrid approach using a perturbative estimate of the triple excitation energy component designated CCSD(T). Multireference calculations using a complete active space (CASSCF) and a second-order perturbation theory estimate of correlation effects (CASPT2) are reported.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268970903268085