Ab initio studies on complexes of ozone with diatomic molecules

Coupled cluster CCSD(T) calculations using the aug-cc-pVQZ basis set were performed on structures and energies of complexes O3-HF, O3-HCl, O3-OH, O3-H2, O3-N2, O3-CO, O3-O2, O3-F2, O3-Cl2, O3-ClF. Most have Cs symmetry, with symmetry plane being ozone (for hydrogen bonded O3-HF to O3-OH for halogen O3-Cl2 O3-ClF) or perpendicular most others). Dissociation De range from 718 1137 cm−1 O3-HCl complexes, 540 872 O3-ClF 200 433 O3-H2 O3-CO. In hydrogen-bonded calculated harmonic vibrational frequencies diatomic molecule are red shifted, by 164 52 combined blue shifts up 29 frequencies. halogen-bonded shifted 13 cm−1.