A String-Graph Approach to Molecular Geometry

Abstract

Introduction: molecular geometry, the three-dimensional arrangement of atoms within a molecule, is fundamental to understanding chemical reactivity, physical properties, and biological activity. The prevailing models used to describe molecular geometry include the Valence Shell Electron Pair Repulsion (VSEPR) theory, hybridization theory, and molecular orbital theory. While these models provide significant insights, they also have inherent limitations. Applying string theory and graph theory with topological and macrotensorial methods could improve the understanding of molecular behavior. Objective: explore the potential applications of string and graph theory to material science, focusing on molecular geometry, electron domains, and phase changes via symmetries. Molecular geometry: each molecule is associated with a simple graph with an orthonormal representation inducing metrics via the usage of macrotensor operators, allowing the calculation of angles between molecules and following the equations of motion. Phase changes: a series of inequalities are proposed depending on the energy-momentum densities of bonds and the edges of the associated graph where electrons or atoms are located, its topology, and isometries, exploring possible new states of matter. Conclusions: application of macrotensors, graphs, and string theory to material science, specifically to molecular geometry and phase changes, allows for a more dynamic and flexible description of natural phenomena involving matter and the prediction of possible new states of matter. This presents a different perspective, opening possibilities for experimental confirmation and applications of the approach presented here.