Investigation On The Formation Of Oxirane And Ammonia In Titan's Atmosphere

In this paper, the thermodynamical properties of reactions: H₂CCH₂ + O(¹D)→C_H4O, H₂CCH₂ + O(³P)→C₂H₄O, CH₃⁺ +C₂H₅OH-+C₂H₅O⁺ +CH)4, C₂H₅O⁺ + e^- →C₂H₄O å’Œ C₂H₅ + O→C₂H₄O +H have been caculated and discussed by means of Density Functional Theory at the B3LYP/6-31G* and G3 level. Those reactions could produce oxirane in TITAN's atmosphere. The geometries of the reactants and products of reactions have been optimized, the energies of the reaction and the equilibrium constant K of reaction have been computed. The analysis of the results shows that: The Free Energies of reactions are negative values. It means that reactions could product oxirane spontaneously in TITAN's environment. The results of DFT method are in agreement with the ones of G3 theory. The converted temperature of reaction(1), (2) and (5) is respectively 4808.5Kelvin,2850.7Kelvin and 4613.2Kelvin. We considered that all of these reactions might be pathways for the synthesis of oxirane in TITAN's atmosphere. Moreover, the structures and vibrational frequencies of oxirane, ethylene, acetaldehyde and vinyl alcohol are investigated by means of the B3LYP/6-31G* method acording to Titan's atmosphere and pressure. Infrared spectrums of oxirane, ethylene, acetaldehyle, and vinyl alcohol have been drawn respectively. The calculated frequencies of oxirane were in goog agrement with the experimental values and the experiment was...