Constructing quantum mechanical models starting from diabatic schemes: quantum states for simulations bond break/formation. I: Feshbach-like quantum states and electronuclear wave functions

DOI10.1007/S10910-011-9942-0MaRDI QIDQ427437zbMATH OpenOpenAlexFDO

Authors Gustavo A. Arteca, Josep M. Aulló, O. Tapia

Publication date 13 June 2012

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-011-9942-0

zbMATH Keywords

entanglements and reaction mechanismsFeshbach statesfloating Gaussian grid algorithmquantum states for chemical processes

Mathematics Subject Classification ID

Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cites work

• scientific article; zbMATH DE number 1233803 (Why is no real title available?)
• scientific article; zbMATH DE number 1150738 (Why is no real title available?)
• A quantum theory of chemical processes and reaction rates based on diabatic electronic functions coupled in an external field
• A three-state model for electronic transitions represented in a generalized diabatic approach
• Comparison between a generalized electronic diabatic approach and the Born-Oppenheimer separation scheme in inertial frames
• Unified theory of nuclear reactions

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• Constructing quantum mechanical models from diabatic schemes: external field modulation of effective energy barriers for bond breaking/formation processes
• A three-state model for electronic transitions represented in a generalized diabatic approach

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