Theoretical study of the helio hydrogen cyanide dication HeCNH2
作者： Milan Uhlar , Pavel Mach , Ivan Hubač , Stephen Wilson
DOI: 10.1080/00268970903268085
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摘要: The structure and stability of the helio hydrogen cyanide molecular ion, HeCNH2+, is investigated by standard quantum chemical methods. Single reference calculations are carried out using second-order perturbation theory (MP2), coupled cluster expansion in CCSD approximation, hybrid approach a perturbative estimate triple excitation energy component designated CCSD(T). Multireference complete active space (CASSCF) correlation effects (CASPT2) reported.
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