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

DOI10.1023/B:JOMC.0000044520.03226.5fzbMath1055.92061MaRDI QIDQ703975

D. Kharzeev

Publication date: 12 January 2005

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

zbMATH Keywords

reaction path; Newton trajectory; projected gradient; pseudo-convexity; IRC; Potential energy surface

Mathematics Subject Classification ID

92E20: Classical flows, reactions, etc. in chemistry

26B25: Convexity of real functions of several variables, generalizations