Newton trajectories for finding stationary points on molecular potential energy surfaces

DOI10.1007/S10910-011-9864-XzbMath1227.92055OpenAlexW1989847253MaRDI QIDQ652713

Yuli Liu, Steven K. Burger, Paul W. Ayers

Publication date: 15 December 2011

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

Full work available at URL: https://doi.org/10.1007/s10910-011-9864-x

zbMATH Keywords

minimum energy pathquadratic string method

Mathematics Subject Classification ID

Probabilistic models, generic numerical methods in probability and statistics (65C20) Classical flows, reactions, etc. in chemistry (92E20) Molecular physics (81V55)

Related Items (1)

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

Uses Software

• GAUSSIAN

Cites Work

• Reaction pathways and convexity of the potential energy surface: Application of Newton trajectories
• Newton trajectories in the curvilinear metric of internal coordinates
• Fast marching method for calculating reactive trajectories for chemical reactions

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