Superadiabatic transitions in quantum molecular dynamics

DOI10.1098/RSPA.2009.0337zbMATH Open1186.81139arXiv0902.0646OpenAlexW2115373294MaRDI QIDQ3562014FDOQ3562014

Stefan Teufel, B. D. Goddard, Volker Betz

Publication date: 19 May 2010

Published in: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences (Search for Journal in Brave)

Abstract: We study the dynamics of a molecule's nuclear wave-function near an avoided crossing of two electronic energy levels, for one nuclear degree of freedom. We derive the general form of the Schroedinger equation in the n-th superadiabatic representation for all n, and give some partial results about the asymptotics for large n. Using these results, we obtain closed formulas for the time development of the component of the wave function in an initially unoccupied energy subspace, when a wave packet crosses the transition region. In the optimal superadiabatic representation, which we define, this component builds up monontonically. Finally, we give an explicit formula for the transition wave function away from the crossing, which is in excellent agreement with high precision numerical calculations.

Full work available at URL: https://arxiv.org/abs/0902.0646

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zbMATH Keywords

quantum dynamicsavoided crossingsnon-adiabatic transitionssuperadiabatic representations

Mathematics Subject Classification ID

Molecular physics (81V55)

Cites Work

• A general reduction scheme for the time-dependent Born-Oppenheimer approximation.
• Time development of exponentially small non-adiabatic transitions

Cited In (7)

• Spontaneous decay of resonant energy levels for molecules with moving nuclei
• Non-adiabatic transitions near avoided crossings: theory and numerics
• Nonadiabatic Transitions in Multiple Dimensions
• Vector-valued Schrödinger operators in \(L^p\)-spaces
• On the \(L^p\)-theory of vector-valued elliptic operators
• Generation results for vector-valued elliptic operators with unbounded coefficients in \(L^p\) spaces
• An Egorov theorem for avoided crossings of eigenvalue surfaces

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