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- W2072753923 abstract "The vibrational spectrum of the linear carbon clusters C2−C9 and of cyclic C4, C6, C8, and C10 has been investigated using the augmented coupled-cluster, CCSD(T), method and correlation-consistent basis sets. Particular emphasis is placed on assignment of bands in matrix infrared spectra of trapped graphite vapor. The relative energetics of linear and cyclic isomers of C6, C8, and C10 were investigated at the CCSD(T) level using basis sets of [4s3p2d1f] quality. Our best calculations predict that the ground state structure of C6 is a cumulenic D3h ring and that of C8 a polyacetylenic C4h ring. Linear states are close in energy (13 ± 2 and 8 ± 2 kcal/mol, respectively), and both forms should be observable. The ground state structure of cyclic C10 clearly has D5h rather than D10h symmetry, at least for the re geometry. A linear regression of computed CCSD(T)/[3s2p1d] harmonic frequencies vs observed fundamentals for the previously assigned stretching frequencies of linear Cn clusters has a very high correlation coefficient (up to r = 0.99975 at 10 data points). From the regression line and the calculated frequencies, band origins for linear C8 are predicted at 2063 ± 18 and 1711 ± 14 cm-1 (99% confidence intervals) and ancillary bands for linear C9 at 2093 ± 18 and 1604 ± 16 cm-1. From the calculated infrared-active CCSD(T) frequencies for the cyclic clusters and anharmonicity considerations, we suggest that bands near 1695, 1818, and 1915 or 1921 cm-1 belong to cyclic C6, C8, and C10, respectively, while bands near 1590 and 1715 cm-1 are probably due to linear C9 and C8, respectively. Finally, a broad feature at 2070−2090 cm-1, which upon deconvolution appears to consist of three bands, is suggested to contain bands of both linear C8 and C9." @default.
- W2072753923 created "2016-06-24" @default.
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- W2072753923 date "1996-01-01" @default.
- W2072753923 modified "2023-10-16" @default.
- W2072753923 title "Structure and Vibrations of Small Carbon Clusters from Coupled-Cluster Calculations" @default.
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- W2072753923 doi "https://doi.org/10.1021/jp952471r" @default.
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