Theoretical Study of Reactions Relevant for Atmospheric Models of Titan: Interaction of Excited Nitrogen Atoms with Small Hydrocarbons

摘要

The potential energy surface of the systems N(~2D) + CH_4, C_2H_4, and C_2H_(, have been investigated at B3LYP/aug-cc-pVTZ//CCSD(T)/aug-cc-pVTZ level in order to assist the interpretation of available experimental information very relevant for its implication for the chemical models of the atmosphere of Titan, and possibly of objects where both N_2 and small hydrocarbons like methane are present, such as Triton and Pluto.