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Comment “On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states” [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387–406]

✍ Scribed by Wolfgang Quapp

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 181 KB
Volume: 22
Category: Article
ISSN: 0192-8651
DOI: 10.1002/1096-987x(20010415)22:5<537::aid-jcc1025>3.0.co;2-4

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Reply on the comment “On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states” [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387–406]

✍ Josep Maria Bofill 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 122 KB 👁 1 views

On the quadratic reaction path evaluated

On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states

✍ Josep Maria Anglada; Emili Besalú; Josep Maria Bofill; Ramon Crehuet 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 334 KB 👁 1 views

Knowledge of the location of saddle points is crucial to the study the chemical reactivity. Using a path following method defined in a reduced potential energy surface, and starting at either the reactant or product region, we propose an algorithm that locates the corresponding saddle point. The red