The potential energy surface of the systems N(2D) + CH4, C2H4, and C2H6 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 N2 and small hydrocarbons like me-thane are present, such as Triton and Pluto.
Theoretical study of reactions relevant for atmospheric models of Titan: interaction of excited nitrogen atoms with small hydrocarbons
ROSI, Marzio;FALCINELLI, Stefano;BALUCANI, Nadia;CASAVECCHIA, Piergiorgio;LEONORI, FRANCESCA;SKOUTERIS, DIMITRIOS
2012
Abstract
The potential energy surface of the systems N(2D) + CH4, C2H4, and C2H6 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 N2 and small hydrocarbons like me-thane are present, such as Triton and Pluto.File in questo prodotto:
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