Solution of a mountain pass problem for the isomerization of a molecule with one free atom
نویسنده
چکیده
In this paper, we continue the mathematical study of adiabatic chemical reactions, started in a previous work (Ann. Henri Poincaré, 5: 477–521, 2004). We consider a molecule with one free atom, the latter having two distinct possible stable positions. We then look for a mountain pass point between these two local minima in the nonrelativistic Schrödinger framework. We prove the existence of a mountain pass point without any assumption on the molecules at infinity, improving our previous results for this model. This critical point is interpreted as a transition state in Quantum Chemistry.
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تاریخ انتشار 2005