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Zusammenhang von Graphentheorie und MO‐Theorie von Molekeln mit Systemen konjugierter Bindungen
Author(s) -
Günthard Hs. H.,
Primas H.
Publication year - 1956
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19560390623
Subject(s) - chemistry , eigenvalues and eigenvectors , graph theory , simple (philosophy) , topology (electrical circuits) , spectral line , computational chemistry , combinatorics , physics , quantum mechanics , mathematics , philosophy , epistemology
Relations between the simple form of MO‐theory (two parameter theory) and the theory of spectra of graphs are investigated. By the use of some theorems of graph theory it is shown that the spectra of energy eigenvalues given by the simple MO‐theory are determined besides of scale factors by the topology of the conjugated systems. Furthermore bond orders and charge orders are completely determined by the topology. A procedure for the calculation of the characteristic polynom and the characteristic vectors directly from the graph is given.