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- W2045230821 abstract "Density functional theory calculations are presented for the linear cyano- and dicyanopolyacetylene cations C4N2+, C6N2+, HC3N+, and HC5N+. The structures, vibrational frequencies, and dipole moments are computed by unrestricted BLYP theory with the 6-311G* and 6-311G** basis sets. Calculated vibrational frequencies of the ground electronic states of the cations are in excellent agreement with experimental observations by Bondybey and co-workers and Maier and co-workers." @default.
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- W2045230821 title "Density Functional Theory Study of Cyano- and Dicyanopolyacetylene Cations" @default.
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- W2045230821 doi "https://doi.org/10.1021/jp961080p" @default.
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