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H(&)#252;ckel Energy of a Graph: Its Evolution From Quantum Chemistry to Mathematics

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Date Issued:
2011
Abstract/Description:
The energy of a graph began with German physicist, Erich H(&)#252;ckel's 1931 paper, QuantenttheoretischeBeitr(&)#228;ge zum Benzolproblem. His work developed a method for computing thebinding energy of the ?-electrons for a certain class of organic molecules. The vertices of thegraph represented the carbon atoms while the single edge between each pair of distinct verticesrepresented the hydrogen bonds between the carbon atoms. In turn, the chemical graphswere represented by an n (&)#215; n matrix used in solving Schr(&)#246;dinger's eigenvalue/eigenvectorequation. The sum of the absolute values of these graph eigenvalues represented the total?-electron energy. The criteria for constructing these chemical graphs and the chemical interpretationsof all the quantities involved made up the H(&)#252;ckel Molecular Orbital theoryor HMO theory. In this paper, we will show how the chemical interpretation of H(&)#252;ckel'sgraph energy evolved to a mathematical interpretation of graph energy that Ivan Gutmanprovided for us in his famous 1978 definition of the energy of a graph. Next, we will presentCharles Coulson's 1940 theorem that expresses the energy of a graph as a contour integraland prove some of its corollaries. These corollaries allow us to order the energies of acyclicand bipartite graphs by the coefficients of their characteristic polynomial. Following Coulson'stheorem and its corollaries we will look at McClelland's first theorem on the boundsfor the energy of a graph. In the corollaries that follow McClelland's 1971 theorem, we willprove the corollaries that show a direct variation between the energy of a graph and thenumber of its vertices and edges. Finally, we will see how this relationship led to Gutman'sconjecture that the complete graph on n vertices has maximal energy. Although this wasdisproved by Chris Godsil in 1981, we will provide an independent counterexample with thehelp of the software, Maple 13.
Title: H(&)#252;ckel Energy of a Graph: Its Evolution From Quantum Chemistry to Mathematics.
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Name(s): Zimmerman, Steven, Author
Mohapatra, Ram, Committee Chair
Song, Zixia, Committee CoChair
Brigham, Robert, Committee Member
, Committee Member
University of Central Florida, Degree Grantor
Type of Resource: text
Date Issued: 2011
Publisher: University of Central Florida
Language(s): English
Abstract/Description: The energy of a graph began with German physicist, Erich H(&)#252;ckel's 1931 paper, QuantenttheoretischeBeitr(&)#228;ge zum Benzolproblem. His work developed a method for computing thebinding energy of the ?-electrons for a certain class of organic molecules. The vertices of thegraph represented the carbon atoms while the single edge between each pair of distinct verticesrepresented the hydrogen bonds between the carbon atoms. In turn, the chemical graphswere represented by an n (&)#215; n matrix used in solving Schr(&)#246;dinger's eigenvalue/eigenvectorequation. The sum of the absolute values of these graph eigenvalues represented the total?-electron energy. The criteria for constructing these chemical graphs and the chemical interpretationsof all the quantities involved made up the H(&)#252;ckel Molecular Orbital theoryor HMO theory. In this paper, we will show how the chemical interpretation of H(&)#252;ckel'sgraph energy evolved to a mathematical interpretation of graph energy that Ivan Gutmanprovided for us in his famous 1978 definition of the energy of a graph. Next, we will presentCharles Coulson's 1940 theorem that expresses the energy of a graph as a contour integraland prove some of its corollaries. These corollaries allow us to order the energies of acyclicand bipartite graphs by the coefficients of their characteristic polynomial. Following Coulson'stheorem and its corollaries we will look at McClelland's first theorem on the boundsfor the energy of a graph. In the corollaries that follow McClelland's 1971 theorem, we willprove the corollaries that show a direct variation between the energy of a graph and thenumber of its vertices and edges. Finally, we will see how this relationship led to Gutman'sconjecture that the complete graph on n vertices has maximal energy. Although this wasdisproved by Chris Godsil in 1981, we will provide an independent counterexample with thehelp of the software, Maple 13.
Identifier: CFE0004184 (IID), ucf:49027 (fedora)
Note(s): 2011-12-01
M.S.
Sciences, Mathematics
Masters
This record was generated from author submitted information.
Subject(s): Energy of a graph -- simple graph -- bipartite graphs -- acyclic graphs -- graph eigenvalues -- Gutman's Conjecture -- and Coulson's Integral Formula
Persistent Link to This Record: http://purl.flvc.org/ucf/fd/CFE0004184
Restrictions on Access: campus 2014-12-15
Host Institution: UCF

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