Springer Online Journal Archives 1860-2000
Chemistry and Pharmacology
Abstract The poly-polyphenanthrene family of extended π-network strips with members ranging from polyacetylene to graphite is considered in terms of the locally correlated valence-bond or Heisenberg Hamiltonian. Resonance theory wavefunctions which provide a variational upper bound to the ground state energy are developed in a graph-theoretic formalism extendable to more general localized wavefunction cluster expansions. The graph-theoretic formalism facilitates the use of general transfer matrix techniques, which are especially powerful in application to quasi-one-dimensional systems such as are illustratively treated here. It is argued that these strips exhibit states of different long-range spin-pairing orderings. Novel properties associated with these different resulting phases are briefly indicated, including the possibilities of solitonic excitations and the reactivity at the ends of the strips. The qualitative arguments are supported by numerical calculations for strips up to width 8.
Type of Medium: