Abstract
A theoretical study of CaC 2 species and its cationic and anionic derivatives has been carried out. The predicted CaC 2 global minimum is a T-shape singlet species of C 2v symmetry with a very high dipole moment, whereas the linear isomer is shown to be a transition state. The lowest-lying cyclic and linear triplet states lie about 18 and 38 kcal/mol, respectively, higher in energy than the ground state. Both CaC 2 + and CaC 2 − have also T-shape global minima, and the lowest-lying linear states for these species are not true minima.
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