The DOI matches its Crossref record; 16 of the 16 references it cites were found in a registry or an index.
Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants
Open accessAbstract
An ``exact'' quantum mechanical transition state theory is defined, i.e., a model which invokes the basic transition state idea to calculate the rate of a chemical reaction but which is free of any auxiliary approximations. Most importantly, for example, it is not necessary to assume that the Hamiltonian is separable about the saddle point. It is argued that this model should provide an accurate description of the threshold region of the reaction where quantum effects are most significant. Finally, an even more general model, a new kind of semiclassical approximation, is presented which is essentially a synthesis of this quantum mechanical transition state model and the completely classical trajectory procedure for determining the rate constant; at sufficiently high temperatures, quantum effects become negligible, so that the correct rate constant is obtained; while at low temperature, the correct result is obtained because the transition state model becomes valid.
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Cites
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On the Quantum Correction For Thermodynamic Equilibrium
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Quantenmechanik und Gruppentheorie
Weyl, H. (1927) · Zeitschrift für Physik · doi:10.1007/bf02055756 · Cited by 1,233
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Classical S Matrix: Numerical Application to Inelastic Collisions
Miller, W. H. (1970) · The Journal of Chemical Physics · doi:10.1063/1.1674535 · Cited by 621
Self-citationOn the Analytical Mechanics of Chemical Reactions. Quantum Mechanics of Linear Collisions
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Variational Theory of Reaction Rates
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Cited by
Reaction-rate theory: fifty years after Kramers
Hänggi, P., Talkner, P., & Borkovec, M. (1990) · Reviews of Modern Physics · doi:10.1103/revmodphys.62.251 · Cited by 6,154
Supersymmetry and quantum mechanics
Cooper, F., Khare, A., & Sukhatme, U. (1995) · Physics Reports · doi:10.1016/0370-1573(94)00080-m · Cited by 2,735
Reversible work transition state theory: application to dissociative adsorption of hydrogen
Mills, G., Jónsson, H., & Schenter, G. K. (1995) · Surface Science · doi:10.1016/0039-6028(94)00731-4 · Cited by 2,359
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
Cramer, C. J., & Truhlar, D. G. (1999) · Chemical Reviews · doi:10.1021/cr960149m · Cited by 2,308
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
Metadata
- Authors
- Miller, W. H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1974-09-01
- Volume
- 61
- Issue
- 5
- Pages
- 1823-1834
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2165180793
- Cited by
- 697
- References
- 16
- FWCI
- 11.46
- Type
- journal article
- Language
- en
- Open access
- bronze
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Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
