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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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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creator Uhlar, Milan
Mach, Pavel
Hubač, Ivan
Wilson, Stephen
description 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.
doi_str_mv 10.1080/00268970903268085
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1362-3028
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source Taylor and Francis Science and Technology Collection
subjects CASPT2
CASSCF
CCSD
CCSD(T)
HeCNH
helio hydrogen cyanide
inert gas molecules
interstellar molecules
MP2
title Theoretical study of the helio hydrogen cyanide dication HeCNH2
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