Bounds on molecular properties of systems: first-order properties

DOI10.46793/MATCH.92-2.371FMaRDI QIDQ6562220zbMATH OpenFDO

Authors Patrick W. Fowler, Barry T. Pickup

Publication date 26 June 2024

Published in MATCH - Communications in Mathematical and in Computer Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.46793/MATCH.92-2.371F

zbMATH Keywords

boundsmolecular properties

Mathematics Subject Classification ID

Chemical graph theory (05C92) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Review text

In this paper, the authors derived upper and lower bounds to first-order properties in the Huckel model: \(\pi\) charge, bond order, bond number, and matrices of higher spectral moments.

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