The radical character of the acenes: A density matrix renormalization group study

Johannes Hachmann, Jonathan J. Dorando, Michael Avilés, Garnet Kin-Lic Chan
2007 Journal of Chemical Physics  
We present a detailed investigation of the acene series using high-level wavefunction theory. Our ab-initio Density Matrix Renormalization Group algorithm has enabled us to carry out Complete Active Space calculations on the acenes from napthalene to dodecacene correlating the full pi-valence space. While we find that the ground-state is a singlet for all chain-lengths, examination of several measures of radical character, including the natural orbitals, effective number of unpaired electrons,
more » ... npaired electrons, and various correlation functions, suggests that the longer acene ground-states are polyradical in nature.
doi:10.1063/1.2768362 pmid:17919026 fatcat:t4vc77fto5fg3bg7xzsdgnxv3y