Fig. 8

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Optimized reaction paths for as obtained from MRCI+Q/aVQZ//CASSCF/aVQZ calculations. The reaction coordinate is defined as RCS −RCC. In the bottom panel, the valence angle, γCCS, was held fixed at 179.9° in the geometry optimizations, while, in the top panel, it was freely optimized along with RCS or RCC bond distances. Two 3A″ and one 3A′ triplet electronic states of CCS were considered in each case.
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