Molecular dynamics at an energy-level crossing

DOI10.1016/J.JDE.2019.06.004zbMATH Open1423.35270OpenAlexW2903638402MaRDI QIDQ2272503FDOQ2272503

Authors Yanyan Li 

Publication date 10 September 2019

Published in Journal of Differential Equations (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1812.08724

zbMATH Keywords

resonancessurvival probabilityBorn-Oppenheimer approximationeigenvalue crossingquantum evolution

Mathematics Subject Classification ID

Estimates of eigenvalues in context of PDEs (35P15) Asymptotic expansions of solutions to PDEs (35C20) Pseudodifferential operators and other generalizations of partial differential operators (35S99) Eigenvalue problems for integral equations (45C05)

Abstract: This paper is a continuation of a previous work about the study of the survival probability modelizing the molecular predissociation in the Born-Oppenheimer framework. Here we consider the critical case where the reference energy corresponds to the value of a crossing of two electronic levels, one of these two levels being confining while the second dissociates. We show that the survival probability associated to a certain initial state is a sum of the usual time-dependent exponential contribution, and a reminder term that is jointly polynomially small with respect to the time and the semiclassical parameter. We also compute explicitly the main contribution of the remainder.

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Cited in

(9)

• Molecular propagation through electron energy level crossings
• Differential equations of quantum mechanics
• Estimates on the molecular dynamics for the predissociation process
• Spontaneous decay of resonant energy levels for molecules with moving nuclei
• scientific article; zbMATH DE number 5573202 (Why is no real title available?)
• Passage from Quantum to Classical Molecular Dynamics in the Presence of Coulomb Interactions
• Estimates on the molecular dynamics for the predissociation process
• Applications of resonance theory without analyticity assumption
• Computational error estimates for Born-Oppenheimer molecular dynamics with nearly crossing potential surfaces

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