Newton trajectories in the curvilinear metric of internal coordinates

DOI10.1023/B:JOMC.0000044524.48281.2DzbMath1055.92062OpenAlexW2030003948MaRDI QIDQ703981

Wolfgang Quapp

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.0000044524.48281.2d

zbMATH Keywords

singular value decompositionprojected gradientPotential energy surfacereaction path followingvalley-ridge inflection point

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20) Eigenvalues, singular values, and eigenvectors (15A18)

Related Items (2)

Staying the course: iteratively locating equilibria of dynamical systems on Riemannian manifolds defined by point-clouds ⋮ Newton trajectories for finding stationary points on molecular potential energy surfaces

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