Topography of cyclopropyl radical ring opening to allyl radical on the CASSCF(3,3) surface: Valley-ridge inflection points by Newton trajectories

DOI10.1007/S10910-012-9995-8zbMath1306.92076OpenAlexW2030452116MaRDI QIDQ1930466

Josep Maria Bofill, Wolfgang Quapp

Publication date: 11 January 2013

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

Full work available at URL: https://doi.org/10.1007/s10910-012-9995-8

zbMATH Keywords

Newton trajectorydisrotatory and conrotatory casereaction bifurcationring opening of the cyclopropyl radicalValley-ridge inflection point

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (1)

Analysis of the valley-ridge inflection points through the partitioning technique of the Hessian eigenvalue equation

Cites Work

• Newton trajectories for finding stationary points on molecular potential energy surfaces
• Reaction pathways and convexity of the potential energy surface: Application of Newton trajectories
• A mathematical framework for critical transitions: bifurcations, fast-slow systems and stochastic dynamics
• Widely Convergent Method for Finding Multiple Solutions of Simultaneous Nonlinear Equations

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