Abstract
<jats:p>The monograph discusses the problem of choosing the spatial configuration of a molecular system or a molecular cluster from the point of view of quantum and classical description formats. The available methods of description at the same dissociation energy allow for an infinite number of spatial configurations of atoms of a molecular system in a quantum format. In the classical format, within the framework of the molecular dynamics method, in terms of analyzing the number of locally equilibrium configurations, the number of possible spatial configurations can be huge with a sufficient number of atoms in a cluster. The paper defines and studies the concept of "shape matrices" or ”morphs", which is intended to solve the problem of the multiplicity of spatial configurations of a molecular system. It is intended for undergraduates of universities with a natural science orientation. It may be useful for graduate students, as well as specialists in the field of mathematical physics interested in mathematical modeling and numerical methods in such branches of science as solid state physics, computational condensed matter physics, materials science and engineering of new materials, nanophysics and physics of nanomaterials, as well as molecular biology of cells.</jats:p>