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Valence bond description of π-electron systems

DOI: 10.1016/s1380-7323(99)80019-3
  • Mathematics


We overview our valence bond (VB) approach to the π-electron Pariser-Parr-Pople (PPP) model Hamiltonians referred to as the PPP-VB method. It is based on the concept of overlap enhanced atomic orbitals (OEAOs) that characterizes modern ab initio VB methods and employs the techniques afforded by the Clifford algebra unitary group approach (CAUGA) to carry out actual computations. We present a sample of previous results, as well as some new ones, to illustrate the ability of the PPP-VB method to provide a highly correlated description of the π-electron PPP model systems, while relying on conceptually very simple wave functions that involve only a few covalent structures.

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