6533b7dbfe1ef96bd12713da
RESEARCH PRODUCT
Towards a converged barrier height for the entrance channel transition state of the N(2D)+CH4 reaction and its implication for the chemistry in Titan’s atmosphere
Chanda-malis OukChanda-malis OukNatalia Zvereva-loëteBéatrice Bussery-honvaultBéatrice Bussery-honvaultsubject
chemistry.chemical_compoundsymbols.namesakeNitrilechemistryAb initio quantum chemistry methodssymbolsGeneral Physics and AstronomyRectangular potential barrierPhysical and Theoretical ChemistryAtomic physicsConfiguration interactionTitan (rocket family)Entrance channeldescription
Abstract The N( 2 D) + CH 4 reaction appears to be a key reaction for the chemistry of Titan’s atmosphere, opening the door to nitrile formation as recently observed by the Cassini–Huygens mission. Faced to the controversy concerning the existence or not of a potential barrier for this reaction, we have carried out accurate ab initio calculations by means of multi-state multi-reference configuration interaction (MS-MR-SDCI) method. These calculations have been partially corrected for the size-consistency errors (SCE) by Davidson, Pople or AQCC corrections. We suggest a barrier height of 3.86 ± 0.84 kJ/mol, including ZPE, for the entrance transition state, in good agreement with the experimental value. Its implication in Titan’s atmopsheric chemistry is discussed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-10-01 | Chemical Physics Letters |