Density functional and ab initio study of the free radical MgNC.

Details Density functional and ab initio study of the free radical MgNC. Density functional and ab initio study of the free radical MgNC.

Jan 1998

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1998theoc.422..133k&link_type=abstract

THEOCHEM, Vol. 422, p. 133 - 141

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Radicals: Molecular Data, Radicals: Carbon Stars

Scientific paper

A new "non-terrestrial" molecule present in the envelope of the carbon star IRC+10216 was described for the first time in 1986. Recently, this molecule was identified as the free radical MgNC, the first Mg-containing molecule in space. The authors present the first density functional study performed on this radical, as well as on its isomer MgCN and the transition state connecting these species. It is shown that the optimum geometry obtained at the Becke3LYP/6-311+G(3df) level leads to the most exact rotational constants Be and Bo calculated up to now. It is also shown that the energy differences between the three species are completely in agreement with the best ab initio calculations available. Furthermore, it is shown that the popular MP2 method fails for this system in the same way that has been demonstrated for other radicals.

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