Newton trajectories for finding stationary points on molecular potential energy surfaces

DOI10.1007/S10910-011-9864-XMaRDI QIDQ652713zbMATH OpenOpenAlexFDO

Authors Yuli Liu, Steven Bürger, 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) Molecular physics (81V55) Classical flows, reactions, etc. in chemistry (92E20)

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Cites work

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

Cited in

(9)

• Topography of cyclopropyl radical ring opening to allyl radical on the CASSCF(3,3) surface: Valley-ridge inflection points by Newton trajectories
• Trajectory integration with potential energy discontinuities
• Revealing roaming on the double Morse potential energy surface with Lagrangian descriptors
• Optimization-based string method for finding minimum energy path
• Potential energy surface exploration with equilibrial paths. I: Theory
• Potential energy surface exploration with equilibrial paths. II: Application
• Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method
• Reaction pathways and convexity of the potential energy surface: Application of Newton trajectories
• Iterative minimization algorithm for efficient calculations of transition states

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Uses Software

• GAUSSIAN

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