Ab initio calculations related to the formation of propynal and propadienone in interstellar clouds.

Details Ab initio calculations related to the formation of propynal and propadienone in interstellar clouds. Ab initio calculations related to the formation of propynal and propadienone in interstellar clouds.

Jun 1995

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1995cpl...240..185m&link_type=abstract

Chem. Phys. Lett., Vol. 240, No. 1 - 3, p. 185 - 192

Physics

6

Interstellar Clouds: Molecular Data

Scientific paper

The proposal that propynal, CHCCHO, observed in interstellar clouds is formed by the ion molecule reaction of C2H3+ and CO has been investigated in a G2 study. The calculations show that propadienone CH3CCO could be formed by this reaction but not propynal. At the G2 level of theory, propadienone is calculated to be lower in energy than propynal.

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