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Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction
- Source :
-
Chemical Physics Letters . May2008, Vol. 456 Issue 4-6, p135-140. 6p. - Publication Year :
- 2008
-
Abstract
- 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−Nsp="0.25" />→OSH 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, kξ (ξ), is discussed in detail. [Copyright &y& Elsevier]
- Subjects :
- *CHEMICAL reactions
*PROTONS
*CHARGE transfer
*PARTICLES (Nuclear physics)
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 456
- Issue :
- 4-6
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 31917344
- Full Text :
- https://doi.org/10.1016/j.cplett.2008.03.054