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Hückel Energy Of A Graph: Its Evolution From Quantum Chemistry To Mathematics, Steven Zimmerman

Electronic Theses and Dissertations

The energy of a graph began with German physicist, Erich H¨uckel’s 1931 paper, Quantenttheoretische Beitr¨age zum Benzolproblem. His work developed a method for computing the binding energy of the π-electrons for a certain class of organic molecules. The vertices of the graph represented the carbon atoms while the single edge between each pair of distinct vertices represented the hydrogen bonds between the carbon atoms. In turn, the chemical graphs were represented by an n × n matrix used in solving Schr¨odinger’s eigenvalue/eigenvector equation. The sum of the absolute values of these graph eigenvalues represented the total π-electron energy. The criteria …