IONIZATION-POTENTIAL AND PROTON AFFINITY OF C2S AND C3S

Calculations on C2S and C3S, their positive ions and their protonated forms, at levels of theory up to MP4SDQ/6-311G**//HF/6-311G**, are reported. Harmonic vibrational frequencies at the HF/6-31G* level of theory are reported. Ionization potentials and proton affinities of the neutral species were calculated. Values of the dipole moments and rotational constants of the neutral species and their positive ions are given. Protonation at C1 is preferred by both species. The dissociation energy of CnS to CS and C or C2 (n = 2, 3) was calculated.