Neutral and protonated NaC3H isomers: a G2 computational study of possible interstellar molecules.

Details Neutral and protonated NaC3H isomers: a G2 computational study of possible interstellar molecules. Neutral and protonated NaC3H isomers: a G2 computational study of possible interstellar molecules.

Mar 1998

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1998theoc.429....1p&link_type=abstract

THEOCHEM, Vol. 429, p. 1 - 11

Astronomy and Astrophysics

Astrophysics

Interstellar Molecules: Molecular Data

Scientific paper

Quantum mechanical calculations, using the G2 procedure, have yielded optimized geometries and total energies for several singlet and triplet isomers of NaC3H and NaC3H2+. The recommended sodium cation affinities (SCAs) of singlet H2CCC and c-C3H2 are, respectively, 135.4 and 147.1 kJmol-1. Proton affinities determined by G2 theory for various NaC3H isomers are also high (for example, PA(c-C3HNa)=1121 kJmol-1), although not so high as that of NaNH2 for which we determine PA(NaNH2)=1163 kJmol-1. Differences in the trends observed for sodium cation affinities and proton affinities reflect the different types of bonding involved in the sodium-containing ions. The author discusses, briefly, the prospects for formation of NaC3H within astrophysical environments.

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