On the quadratic reaction path evaluated
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Josep Maria Anglada; Emili BesalΓΊ; Josep Maria Bofill; Ramon Crehuet
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Article
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2001
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John Wiley and Sons
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English
β 334 KB
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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