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A Born-Oppenheimer Expansion in a Neighborhood of a Renner ...

A Born-Oppenheimer Expansion in a Neighborhood of a Renner ...

A Born-Oppenheimer Expansion in a Neighborhood of a Renner

A Born-Oppenheimer Expansion in a Neighborhood of a Renner-Teller Intersection Mark S. Herman ∗ Institute for Mathematics and its Applications, University of Minnesota Minneapolis, Minnesota 55455-0134, U.S.A. October 13, 2008 Abstract We perform a rigorous mathematical analysis of the bending modes of a linear triatomic molecule that exhibits the Renner-Teller effect. Assuming the potentials are smooth, we prove that the wave functions and energy levels have asymptotic expansions in powers of ǫ, where ǫ 4 is the ratio of an electron mass to the mass of a nucleus. To prove the validity of the expan- sion, we must prove various properties of the leading order equations and their solutions. The leading order eigenvalue problem is analyzed in terms of a parameter ˜ b, which is equivalent to the parameter originally used by Renner. For 0 < ˜ b < 1, we prove self-adjointness of the leading order Hamiltonian, that it has purely discrete spectrum, and that its eigenfunctions and their derivatives decay exponentially. Perturbation theory and finite difference calculations suggest that the ground bending vibrational state is involved in a level crossing near ˜ b = 0.925. We also discuss the degeneracy of the eigenvalues. Because of the crossing, the ground state is degenerate for 0 < ˜ b < 0.925 and non-degenerate for 0.925 < ˜ b < 1. ∗ This research was supported in part by National Science Foundation Grant DMS–0600944 while at Virginia Poly- technic Institute and State University, and also by the Institute for Mathematics and its Applications at the University of Minnesota, with funds provided by the National Science Foundation. 1

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