EXACT GROUND-STATE FOR A HERNDON-SIMPSON MODEL VIA RESONANCE THEORETIC CLUSTER-EXPANSION Academic Article

abstract

• The HerndonSimpson model for a particular catacondensed polyphene chain is considered as a nontrivial manybody Hamiltonian, defined on a space with a basis of orthonormal Kekul structures. An Explicitly correlated cluster expanded resonancetheoretic 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 Kekul structures, and it is found to be reasonably good. Copyright 1989 John Wiley & Sons, Inc.

authors

• Klein, Douglas

published proceedings

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

• KLEIN, D. J., & SCHMALZ, T. G.

citation count

• 10

complete list of authors

• KLEIN, DJ||SCHMALZ, TG

publication date

• March 1989

publisher

• Wiley  Publisher

published in

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY  Journal

Digital Object Identifier (DOI)

• 10.1002/qua.560350303

start page

• 373

end page

• 383

volume

• 35

issue

• 3

URL

• http://dx.doi.org/10.1002/qua.560350303