Work

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

Year: 2007

Type: article

Abstract: 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 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, and various correlation functions, suggests that the longer acene ground states are polyradical in nature.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.2768362

Authors: Johannes Hachmann, Jonathan J. Dorando, Michael Avilés, Garnet Kin-Lic Chan

Institution: Cornell University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, Cornell Center for Materials Research, Division of Materials Research, Division of Chemistry

Awards: G5986892838, CAREER: Accurate Quantum Chemical Methods for Excited States