The radical character of the acenes: A density matrix renormalization group study
We present a detailed investigation of the acene series using high-level wave function 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 π-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, and various correlation functions, suggests that the longer acene ground states are polyradical in nature.
© 2007 American Institute of Physics. Received 21 May 2007; accepted 10 July 2007; published online 4 October 2007. One of the authors (J.H.) is funded by a Kekulé Fellowship of the Fond der Chemischen Industrie (Fund of the German Chemical Industry). Another author (M.A.) was supported by the Cornell Center for Materials Research (CCMR) through their REU program. Another auther (G.K.-L.C.) acknowledges support from Cornell University, CCMR, the David and Lucile Packard Foundation in Science and Engineering, and the National Science Foundation CAREER program CHE-0645380.
Accepted Version - 0707.3120.pdf
Published - 1_2E2768362.pdf