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

✍ Scribed by Josep Maria Anglada; Emili Besalú; Josep Maria Bofill; Ramon Crehuet

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
78 KB
Volume
22
Category
Article
ISSN
0192-8651

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✦ Synopsis

A typographical error has been found in our article above: Equation (26) should read

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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 👁 2 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