Electronic-geometric coupling in model reactive system

DOI10.1007/S10910-010-9708-0zbMATH Open1220.92067OpenAlexW1984669307MaRDI QIDQ609607FDOQ609607

Authors: 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

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zbMATH Keywords

chemical reactionsmolecular equilibriastructural relaxationcollisional complexcompliant approachelectronegativity equalizationelectronic-geometric Hessian

Mathematics Subject Classification ID

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

Cites Work

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

Cited In (2)

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

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