Interstellar molecules cyano- and dicyanopolyacetylenes and their isomers: density functional theory study.

Details Interstellar molecules cyano- and dicyanopolyacetylenes and their isomers: density functional theory study. Interstellar molecules cyano- and dicyanopolyacetylenes and their isomers: density functional theory study.

Mar 1998

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1998theoc.427..267l&link_type=abstract

THEOCHEM, Vol. 427, p. 267 - 277

Computer Science

Interstellar Molecules: Molecular Data

Scientific paper

Density functional theory calculations are presented for the linear cyanopolyacetylenes H(C≡C)nC≡N, dicyanopolyacetylenes N≡CC2n-2C≡N (n = 1 - 3), and their geometrical isomers. The structures, vibrational frequencies and dipole moments are computed by BLYP and B3LYP theory with the 6-311G* and 6-311G** basis sets. Good agreements are observed between the computed properties of the ground state of these molecules and experimental observations.

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