Journal of Chemical Physics, Vol.109, No.1, 134-138, 1998
High level ab initio molecular orbital study of the structures and vibrational spectra of CHBr+ and CBr+
The equilibrium structures and harmonic Vibrational frequencies for CHBr+, CBr+, and their neutrals have been determined using second-order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory, and coupled-cluster theory in conjunction with the triple-zeta double-polarized and 6-311++G(3df, 3pd) basis sets. The coupled-cluster results are in good agreement, for the experimental geometries and harmonic frequencies, with available experimental data. The adiabatic ionization potentials are predicted to be 205.7 kcal mol(-1) for CHBr and 197.5 kcal mol(-1) for CBr.