The DOI matches its Crossref record; 12 of the 12 references it cites were found in a registry or an index.
Symmetry numbers and chemical reaction rates
Open accessAbstract
This article shows how to evaluate rotational symmetry numbers for different molecular configurations and how to apply them to transition state theory. In general, the symmetry number is given by the ratio of the reactant and transition state rotational symmetry numbers. However, special care is advised in the evaluation of symmetry numbers in the following situations: (i) if the reaction is symmetric, (ii) if reactants and/or transition states are chiral, (iii) if the reaction has multiple conformers for reactants and/or transition states and, (iv) if there is an internal rotation of part of the molecular system. All these four situations are treated systematically and analyzed in detail in the present article. We also include a large number of examples to clarify some complicated situations, and in the last section we discuss an example involving an achiral diasteroisomer.
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Cites
Molecular Spectra and Molecular Structure
Huber, K. P., & Herzberg, G. (1979) · Springer eBooks · doi:10.1007/978-1-4757-0961-2 · Cited by 16,094
The Activated Complex in Chemical Reactions
Eyring, H. (1935) · The Journal of Chemical Physics · doi:10.1063/1.1749604 · Cited by 5,828
Encyclopedia of Computational Chemistry
(1998) · Wiley eBooks · doi:10.1002/0470845015 · Cited by 2,742
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
Self-citationEvans, M. G., & Polanyi, M. (1935) · Transactions of the Faraday Society · doi:10.1039/tf9353100875 · Cited by 1,826
Theory of chemical reaction dynamics
Baer, M. D. (1985) · Cited by 1,255
A simple approximation for the vibrational partition function of a hindered internal rotation
Truhlar, D. G. (1991) · Journal of Computational Chemistry · doi:10.1002/jcc.540120217 · Cited by 361
Self-citationVariational Transition State Theory with Multidimensional Tunneling
Fernandez‐Ramos, A., Ellingson, B. A., Garrett, B. C., & Truhlar, D. G. (2007) · Reviews in Computational Chemistry · doi:10.1002/9780470116449.ch3 · Cited by 353
Self-citationWilson, E. B. (1935) · The Journal of Chemical Physics · doi:10.1063/1.1749653 · Cited by 327
Blundell, S. (2001) · Magnetism in Condensed Matter · doi:10.1093/oso/9780198505921.005.0005 · Cited by 248
Cited by
Canneaux, S., Bohr, F., & Henon, E. (2014) · Journal of Computational Chemistry · doi:10.1002/jcc.23470 · Cited by 907
MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions
Glowacki, D. R., Liang, C.-H., Morley, C., Pilling, M. J., & Robertson, S. H. (2012) · The Journal of Physical Chemistry A · doi:10.1021/jp3051033 · Cited by 629
Metadata
- Authors
- Fernández-Ramos, A., Ellingson, B. A., Meana-Pañeda, R., Marques, J. M. C., & Truhlar, D. G.
- Venue
- Theoretical Chemistry Accounts
- Published
- 2007-07-11
- Volume
- 118
- Issue
- 4
- Pages
- 813-826
- ISSN
- 1432-2234 (ISSN-L)
- 1432-881X
- OpenAlex
- W2140871833
- Cited by
- 473
- References
- 12
- FWCI
- 4.55
- Type
- journal article
- Language
- en
- Open access
- hybrid
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