Dynamics of O(3Pj)+Rg collisions on ab initio and scattering potentials

摘要: Interaction potentials of the 3Π and 3Σ− electronic states Rg–O(3P) systems (Rg=He–Kr) are computed at coupled cluster single, double (triple) level ab initio theory using extended basis sets augmented by bond functions. The agree well with scattering determined from experiments in molecular beams [Aquilanti et al., J. Chem. Phys. 89, 6157 (1988)]. Both interaction employed for accurate close-coupling calculations cross sections rate constants intramultiplet transitions collisions O(3Pj) Rg atoms analytical approximations temperature dependencies over interval 50–3500 K proposed. sensitivity dynamical results to nature is analyzed dynamics mixing investigated both high- low-energy limits.