An ab initio study of the potential energy surfaces for Na+I2 system

Three ab initio potential energy surfaces of 2B2, 2A1 and 2Σ states for the Na+I2 collision system are calculated on the QCISD(T)/LANL2DZ level. Three reaction channels, neutral reaction, chemical ionization and collision ionization, have been obtained based on analyzing the minimum energy reaction paths. The valence potential energy surfaces 2A1 and the ionic state 2B2 are crossed approximately at Rc=0.508 nm. Na+I2→Na++I2− is an electronic non-adiabatic process.