A Mountain Pass for Reacting Molecules
In this paper, we consider a neutral molecule that possesses two distinct stable positions for its nuclei, and look for a mountain pass point between the two minima in the non-relativistic Schrödinger framework.
We first prove some properties concerning the spectrum and the eigenstates of a molecule that splits into pieces, a behavior which is observed when the Palais-Smale sequences obtained by the mountain pass method are not compact. This enables us to identify precisely the possible values of the mountain pass energy and the associated “critical points at infinity” (a concept introduced by Bahri ) in this non-compact case.
We then restrict our study to a simplified (but still relevant) model: a molecule made of two interacting parts, the geometry of each part being frozen. We show that this lack of compactness is impossible under some natural assumptions about the configurations “at infinity”, proving the existence of the mountain pass in these cases. More precisely, we suppose either that the molecules at infinity are charged, or that they are neutral but with dipoles at their ground state.
KeywordsStable Position Neutral Molecule React Molecule Pass Energy Mountain Pass
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