Theoretical survey of the NH+CH3 potential energy surface in relation to Titan atmospheric chemistry

Details Theoretical survey of the NH+CH3 potential energy surface in relation to Titan atmospheric chemistry Theoretical survey of the NH+CH3 potential energy surface in relation to Titan atmospheric chemistry

Feb 2006

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006p%26ss...54..181r&link_type=abstract

Planetary and Space Science, Volume 54, Issue 2, p. 181-187.

Computer Science

4

Scientific paper

This paper looks at the possibilities opened by reaction of NH with methyl radical. A general survey of the potential surface by ab initio Möller-Plesset (MP2) and density functional theory has been performed, including determination of transition states on the pathways considered and vibrational analysis of all stationary points. Energetical data have been obtained using coupled cluster molecular orbital methods (CCSD(T)). It is shown that HCN is not formed from these starting reactants, but that CH2NH, a possible precursor of tholins and of prebiotic compounds through hydration is the major product.

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