Abstract
By employing high-quality ab initio methods [RCCSD(T)/cc-pV5Z//UQCISD/6-311G(2d)], the adiabatic ionization energies of CP, PCP and PCCP are calculated, yielding values of 10.92±0.05, 8.78±0.05, and 9.43±0.05 eV. In addition, ΔH f (0 K) for CP, PCP and PCCP are derived, giving values of 124±2, 96±2 and 103±4 kcal mol −1 , respectively. Some notable discrepancies with literature values are highlighted. The ground state of CP + is confirmed to be the X 3Π state arising from a ⋯π 3σ 1 configuration, with the ⋯ π 4 σ 0( 1Σ +) state lying 0.75 eV higher in energy.
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