On boundedness of isomerization paths for non- and semirelativistic molecules

Abstract

This article focuses on isomerizations of molecules, i.e. chemical reactions during which a molecule is transformed into another one with atoms in a different spatial configuration. We consider the special case in which the system breaks into two submolecules whose internal geometry is solid during the whole procedure. We prove, under some conditions, that the distance between the two submolecules stays bounded during the reaction. This paper extends [Anapolitanos-Lewin, 2020] in two directions. The first one is that we relax assumptions that the ground state eigenspaces of the submolecules have to fulfill. The second one is that we allow semirelativistic kinetic energy as well. We provide an asymptotic expansion of the interaction energy between two molecules, including multipolar interactions and the van der Waals attraction. In addition to this static result, we proceed to a quasistatic analysis to investigate the variation of the energy when the nuclei move.