Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The Herndon-Simpson model for a particular catacondensed polyphene chain is considered as a nontrivial many-body Hamiltonian, defined on a space with a basis of orthonormal Kekulé structures. An Explicitly correlated cluster expanded resonance-theoretic wave function is described for this model, and its quality is judged by calculation of the standard deviation for the energy expectation. The quality is found to be high. Indeed, for a particular parameter ratio within the range of experimental interest, the wave function ansatz is found to be exact. This very accurate solution is then used to gauge the quality of the common ansatz with equally weighted Kekulé structures, and it is found to be reasonably good.
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