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Abstract
We study accommodation of an excess charge carrier on long even-N polyynic oligomers
C_{N}H_{2} due to displacements of the underlying carbon lattice and polarization
of the surrounding solvent in the context of carrier self-localization into a polaronic
state. Spatial patterns of bond-length alternation, excess charge and spin densities
are compared as derived with Hartree-Fock and two hybrid-DFT methods (BHandHLYP and
B3LYP) in conjunction with the polarizable continuum model. Quite distinct resulting
pictures of carrier accommodation are found when contributions from different interactions
are analyzed. Solvation robustly acts to promote excess charge localization.