Spectral Meaning of Coefficients Within the Adjacency Matrix Eigenfunctions of Chemical Graphs of AlkanesReport as inadecuate




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Croatica Chemica Acta, Vol.71 No.3 October 1998. -

Adjacency matrix AM eigenfunctions of isospectral chemical graphs of alkanes CnH2n+2, in terms of atoms GCh a and bonds GCh b , have been studied. The two eigenfunctions Fi and Yi of the AMs AGCh a and AGCh b referring to the same eigenvalue ei have been expressed in terms of a common set of n principal coefficients, each associated with a definite carbon atom. As a result, functions Fi and Yi proved to be of common global constitution. Interrelations between the local structures of functions Fi and Yi have been also established. These results have been used to substantiate a hypothesis concerning the spectral meaning of coefficients within eigenfuctions Fi of matrices AGCh a . These coefficients are assumed to determine the extents of participation of individual atoms in the ionization of a molecule from the energy level ei, although no direct link seems to be present between the AMs AGCh a and the respective hamiltonian matrices.



Author: Viktorija Gineityte - ; Institute of Theoretical physics and Astronomy, Gostauto 12, 2600 Vilnius, Lithuania

Source: http://hrcak.srce.hr/



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