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Activated complex theory of bimolecular reactions

Cite this: J. Chem. Educ. 1974, 51, 11, 709
Publication Date (Print):November 1, 1974
https://doi.org/10.1021/ed051p709
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Abstract

It is the purpose of this paper to present a detailed but simple derivation of the ART expression for a bimolecular reaction which avoids certain of the difficulties in the common treatments, and exposes the assumptions involved in a clear fashion.

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Cited By

This article is cited by 23 publications.

  1. Christopher J. Cramer and, Donald G. Truhlar. Implicit Solvation Models:  Equilibria, Structure, Spectra, and Dynamics. Chemical Reviews 1999, 99 (8) , 2161-2200. https://doi.org/10.1021/cr960149m
  2. Donald G. Truhlar, , Bruce C. Garrett, , Stephen J. Klippenstein. Current Status of Transition-State Theory. The Journal of Physical Chemistry 1996, 100 (31) , 12771-12800. https://doi.org/10.1021/jp953748q
  3. William H. Miller. Importance of nonseparability in quantum mechanical transition-state theory. Accounts of Chemical Research 1976, 9 (8) , 306-312. https://doi.org/10.1021/ar50104a005
  4. Brandon L. Foley, Aditya Bhan. Degree of rate control and De Donder relations – An interpretation based on transition state theory. Journal of Catalysis 2020, 384 , 231-251. https://doi.org/10.1016/j.jcat.2020.02.008
  5. Rafael Garcia-Meseguer, Barry K. Carpenter. Re-Evaluating the Transition State for Reactions in Solution. European Journal of Organic Chemistry 2019, 2019 (2-3) , 254-266. https://doi.org/10.1002/ejoc.201800841
  6. L. Bonnet, J.-C. Rayez. Comment on “Dynamical derivation of eyring equation and the second-order kinetic law” [Int. J. Quantum Chem. 2010, 110, 2355]. International Journal of Quantum Chemistry 2016, 116 (16) , 1267-1267. https://doi.org/10.1002/qua.25162
  7. Konstantin Karandashev, Jiří Vaníček. Accelerating quantum instanton calculations of the kinetic isotope effects. The Journal of Chemical Physics 2015, 143 (19) , 194104. https://doi.org/10.1063/1.4935701
  8. Donald G. Truhlar. Transition state theory for enzyme kinetics. Archives of Biochemistry and Biophysics 2015, 582 , 10-17. https://doi.org/10.1016/j.abb.2015.05.004
  9. L. Bonnet, J.-C. Rayez. Dynamical derivation of Eyring equation and the second-order kinetic law. International Journal of Quantum Chemistry 2010, 110 (13) , 2355-2359. https://doi.org/10.1002/qua.22545
  10. H. Waalkens, S. Wiggins. Geometrical models of the phase space structures governing reaction dynamics. Regular and Chaotic Dynamics 2010, 15 (1) , 1-39. https://doi.org/10.1134/S1560354710010016
  11. Holger Waalkens, Roman Schubert, Stephen Wiggins. Wigner's dynamical transition state theory in phase space: classical and quantum. Nonlinearity 2008, 21 (1) , R1-R118. https://doi.org/10.1088/0951-7715/21/1/R01
  12. Fernando Bernardi, Michael A. Robb. Transition Structure Computations and their Analysis. 2007,,, 155-248. https://doi.org/10.1002/9780470142936.ch3
  13. V. Ballenegger, S. Picaud, C. Toubin. Molecular dynamics study of diffusion of formaldehyde in ice. Chemical Physics Letters 2006, 432 (1-3) , 78-83. https://doi.org/10.1016/j.cplett.2006.10.014
  14. Christopher G. Elles, F. Fleming Crim. CONNECTING CHEMICAL DYNAMICS IN GASES AND LIQUIDS. Annual Review of Physical Chemistry 2006, 57 (1) , 273-302. https://doi.org/10.1146/annurev.physchem.57.032905.104538
  15. Donald G. Truhlar, Jiali Gao, Mireia Garcia-Viloca, Cristobal Alhambra, Jose Corchado, Maria Luz Sanchez, Tina D. Poulsen. Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions. International Journal of Quantum Chemistry 2004, 100 (6) , 1136-1152. https://doi.org/10.1002/qua.20205
  16. Gregory K. Schenter, Bruce C. Garrett, Donald G. Truhlar. The Role of Collective Solvent Coordinates and Nonequilibrium Solvation in Charge-Transfer Reactions. The Journal of Physical Chemistry B 2001, 105 (40) , 9672-9685. https://doi.org/10.1021/jp011981k
  17. Susan C. Tucker. Variational Transition State Theory in Condensed Phases. 1995,,, 5-46. https://doi.org/10.1007/978-94-011-0465-4_2
  18. V. Bonačič-Koutecký, P. Fantucci, J. Koutecký, D. A. Jelski, T. F. George, J. M. Vienneau, R. O. Jones, G. M. Pastor, K. H. Bennemann, H. Müller, H.-G. Fritsche, L. Skala, S. Bjørnholm, M. F. Jarrold, R. S. Berry. Theoretical Concepts. 1994,,, 13-205. https://doi.org/10.1007/978-3-642-84329-7_2
  19. Susan C. Tucker, Eli Pollak. Microcanonical variational transition-state theory for reaction rates in dissipative systems. Journal of Statistical Physics 1992, 66 (3-4) , 975-990. https://doi.org/10.1007/BF01055711
  20. William Rhodes. Coferent dynamics in biomolecular systems. Journal of Molecular Liquids 1989, 41 , 165-180. https://doi.org/10.1016/0167-7322(89)80076-5
  21. Susan C. Tucker, Donald G. Truhlar. Dynamical Formulation of Transition State Theory: Variational Transition States and Semiclassical Tunneling. 1989,,, 291-346. https://doi.org/10.1007/978-94-009-2313-3_11
  22. Ian W.M. Smith. Statistical theories of reaction rates. 1980,,, 110-170. https://doi.org/10.1016/B978-0-408-70790-9.50009-8
  23. Albert F. Wagner, Eric K. Parks. A classical statistical theory for chemical reactions. The Journal of Chemical Physics 1976, 65 (11) , 4343-4361. https://doi.org/10.1063/1.432984

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