Electronic-geometric coupling in model reactive system

DOI10.1007/s10910-010-9708-0zbMath1220.92067OpenAlexW1984669307MaRDI QIDQ609607

Roman F. Nalewajski

Publication date: 1 December 2010

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

Full work available at URL: https://doi.org/10.1007/s10910-010-9708-0

zbMATH Keywords

chemical reactionsstructural relaxationmolecular equilibriacollisional complexcompliant approachelectronegativity equalizationelectronic-geometric Hessian

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20) Molecular physics (81V55)

Related Items (1)

Electronic-geometric coupling in model reactive system

Cites Work

• Electronic-geometric coupling in model reactive system
• Coupling relations between molecular electronic and geometrical degrees of freedom in density functional theory and charge sensitivity analysis
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