AB-INITIO STUDY OF CNO, CNO+ AND CNHO+ SPECIES

Calculations on C3O and C2O, their positive ions and their protonated forms at levels of theory up to NO4SDQ/6-311G**//MP2/6-31G** and also using the G1 procedure are reported. Harmonic vibrational frequencies at the HF/6-31G* level of theory are reported. Ionisation 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 C(1) is preferred by both species. The dissociation energy of C(n)O to CO and C or C2 (n = 2, 3) was calculated.