A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7)

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Abstract

Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from2Σ+to2Π as the chain is extended. For C4H, the2Σ+state was found to lie only 72 cm-1below the2Π state in the estimated complete basis set limit for valence correlation. The C2H-and C3H-anions have also been characterized. © 1995.

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Woon, D. E. (1995). A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7). Chemical Physics Letters, 244(1–2), 45–52. https://doi.org/10.1016/0009-2614(95)00906-K

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