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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. December 2003, Volume 2, Number 12, 814-834 |
Graph Theoretically Formulated Electronic-Structure Theory
Douglas J. Klein
Internet Electron. J. Mol. Des. 2003, 2, 814-834
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Abstract:
Possibilities are indicated for purely graph-theoretically defined
model Hamiltonians for molecular electronic structure. It is
emphasized that many of the models so described are chemically
interesting, go substantively beyond the Hückel model, and are
yet little explored from a mathematical point of view. Thence it
seems that a rich diversity of further chemical graph-theoretic
work awaits. It is noted for several models that there is a
possibility of some theorems reminiscent of those for the Hückel
model, and that wave-function ansätze for the eigenstates of
these "refined" graph-theoretic models often naturally lead to
novel graph invariants, which are mathematically little explored.
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