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/s10910-011-9942-0zbMath1306.92068OpenAlexW1972096768MaRDI QIDQ427437

Josep M. Aulló, Gustavo A. Arteca, 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)

Related Items (1)

Constructing quantum mechanical models from diabatic schemes: external field modulation of effective energy barriers for bond breaking/formation processes

Uses Software

• GAUSSIAN

Cites Work

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• Unified theory of nuclear reactions
• Comparison between a generalized electronic diabatic approach and the Born-Oppenheimer separation scheme in inertial frames
• A three-state model for electronic transitions represented in a generalized diabatic approach
• A quantum theory of chemical processes and reaction rates based on diabatic electronic functions coupled in an external field

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