Reaction pathways and convexity of the potential energy surface: Application of Newton trajectories

DOI10.1023/B:JOMC.0000044520.03226.5FMaRDI QIDQ703975zbMATH OpenOpenAlexFDO

Authors D. Kharzeev

Publication date 12 January 2005

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

Full work available at URL https://doi.org/10.1023/b:jomc.0000044520.03226.5f

zbMATH Keywords

IRCNewton trajectoryPotential energy surfaceprojected gradientpseudo-convexityreaction path

Mathematics Subject Classification ID

Convexity of real functions of several variables, generalizations (26B25) Classical flows, reactions, etc. in chemistry (92E20)

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Cited in

(16)

• Topography of cyclopropyl radical ring opening to allyl radical on the CASSCF(3,3) surface: Valley-ridge inflection points by Newton trajectories
• Analysis of the valley-ridge inflection points through the partitioning technique of the Hessian eigenvalue equation
• The nature of reactive and non-reactive trajectories for a three dimensional Caldera potential energy surface
• Some remarks on the model of the extended gentlest ascent dynamics
• Trajectory integration with potential energy discontinuities
• Compactness of molecular reaction paths in quantum mechanics
• Staying the course: iteratively locating equilibria of dynamical systems on Riemannian manifolds defined by point-clouds
• Can we understand the branching of reaction valleys for more than two degrees of freedom?
• Potential energy surface exploration with equilibrial paths. I: Theory
• Potential energy surface exploration with equilibrial paths. II: Application
• On the reaction path concept of Olender and Elber
• Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method
• Newton trajectories for finding stationary points on molecular potential energy surfaces
• Newton trajectories in the curvilinear metric of internal coordinates
• The reaction force. A scalar property to characterize reaction mechanisms
• Fast marching method for calculating reactive trajectories for chemical reactions

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