Abstract

We have explored the relationships between the reaction force F( ξ), the reaction force constant κ( ξ) and the projected force constants of the intramolecular proton transfer HO−N S → O N−SH along the intrinsic reaction coordinate ξ. The structural changes and energetics associated with the reaction are analyzed in terms of the three regions defined by F( ξ): reactant, transition and product. The significance of the similarity between κ( ξ) and the variation of the force constant associated to the reaction coordinate mode, k ξ ( ξ), is discussed in detail.

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