Ion-molecule reactions: Theoretical studies of the [N2 + CO]+ system

Suitable one-dimensional cuts of the six-dimensional potential energy functions (PEFs) of the lowest electronic states of N 2 CO + have been performed in order to elucidate the crucial role of this charge-transfer complex ion during the reactive processes involving N 2 /N 2 + and CO + /CO. Specially, we are pointing out the importance of the vibronic couplings, the Renner-Teller interactions and the avoided crossings between these PEFs during these processes. These interactions are expected to mix all these electronic states, leading to the formation of atomic, diatomic, and triatomic species via the decomposition of the N 2 CO + intermediate complex.