Electronic-geometric coupling in model reactive system

DOI10.1007/S10910-010-9708-0MaRDI QIDQ609607zbMATH OpenOpenAlexFDO

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

zbMATH Keywords

chemical reactionscollisional complexcompliant approachelectronegativity equalizationelectronic-geometric Hessianmolecular equilibriastructural relaxation

Mathematics Subject Classification ID

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

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Cites work

• 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
• scientific article; zbMATH DE number 49526 (Why is no real title available?)
• scientific article; zbMATH DE number 3209079 (Why is no real title available?)

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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