Ab initio rovibronic states of the thioketenyl radical in its X~2 electronic ground state

摘要

We present an ab initio study of the thioketenyl (HCCS) radical in its degenerate X~2 electronic ground state. All rotational and vibrational degrees of freedom are taken into account including the electronic orbital and spin angular momenta. The structure of the rovibronic levels and the nature of the corresponding wave functions show resonances even at very low energies due to strong couplings between the bending, rotation, and spin terms in the Hamiltonian. Assignments from the dominant contributions of the eigenvectors are discussed in parallel with previously published data. The rotational structures for the first excited vibronic states are computed as well as transition intensities for the fundamental one.