Abstract
Energetically low-lying states of C2S molecular systems are studied by ab initio self-consistent-field (SCF) theory and configuration interaction with all single and double excitations (CISD). Standard double-ζ plus polarization (DZP), triple-ζ plus double polarization (TZ2P), and TZ2P augmented by f-type function (TZ2P+f ) basis sets have been used for full geometry optimization and harmonic vibrational frequency analysis. For the linear 3Σ− ground state, the C–C bond length is predicted to be 1.304 Å, the C–S bond length is 1.550 Å and the harmonic vibrational frequencies are 1728, 917, and 337 cm−1 at the TZ2P+f CISD level of theory. Results for other linear and ring states are also reported.
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