摘要
The present work illustrates a predictive method, based on graph theory, for different types of energy of subatomic particles, atoms and molecules, to be specific, the mass defect of the first thirteen elements of the periodic table, the rotational and vibrational energies of simple molecules (such as , H2, FH and CO) as well as the electronic energy of both atoms and molecules (conjugated alkenes). It is shown that such a diverse group of energies can be expressed as a function of few simple graph-theoretical descriptors, resulting from assigning graphs to every wave function. Since these descriptors are closely related to the topology of the graph, it makes sense to wonder about the meaning of such relation between energy and topology and suggests points of view helping to formulate novel hypotheses about this relation.
The present work illustrates a predictive method, based on graph theory, for different types of energy of subatomic particles, atoms and molecules, to be specific, the mass defect of the first thirteen elements of the periodic table, the rotational and vibrational energies of simple molecules (such as , H2, FH and CO) as well as the electronic energy of both atoms and molecules (conjugated alkenes). It is shown that such a diverse group of energies can be expressed as a function of few simple graph-theoretical descriptors, resulting from assigning graphs to every wave function. Since these descriptors are closely related to the topology of the graph, it makes sense to wonder about the meaning of such relation between energy and topology and suggests points of view helping to formulate novel hypotheses about this relation.
