Theoretical Study of the Helio Hydrogen Cyanide Dication HeCNH^{2+}

Stephen Wilson (1, 2) , Ivan Hubac (3) , Pavol Mach (3) , Milan Uhlar (4)

1 PTCL
2 Chemical Physics
3 Chemical Physics
4 Institute of Physics

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.

Mots clés: Physical Sciences

Stephen Wilson, Ivan Hubac, Pavol Mach, Milan Uhlar. Theoretical Study of the Helio Hydrogen Cyanide Dication HeCNH^{2+}. Molecular Physics, 2009, 107 (21), pp.2275-2282. ⟨10.1080/00268970903268085⟩. ⟨hal-00527658⟩