Interstellar molecules cyano- and dicyanopolyacetylenes and their isomers: Density functional theory study
作者： Sungyul Lee
DOI: 10.1016/S0166-1280(97)00337-0
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摘要: Abstract Density functional theory calculations are presented for the linear cyanopolyacetylenes H ( C ) n N , dicyanopoly-Acetylenes CC 2 -2 = 1–3), and their geometrical isomers. The structures, vibrational frequencies dipole moments computed by BLYP B3LYP with 6–311G ∗ ∗∗ basis sets. Good agreements observed between properties of ground state these molecules experimental observations.
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