Semiclassical transition state theory
Semiclassical Transition State Theory (SCTST)[1][2] is an efficient chemical rate theory, which aims to calculate accurate rate constants of chemical reactions, including nuclear quantum effects such as tunnelling, from ab initio quantum chemistry.[3][4][5] The method makes use of the semiclassical WKB wavefunction, Bohr-sommerfeld theory and vibrational perturbation theory to derive an analytical relation for the probability of a particle transmitting through a potential barrier at some energy, E. It was first developed by Bill Miller and coworkers in the 1970's, and has been further developed to allow for application to larger systems[6] and using more accurate potentials[7].
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References
- ^ "Tunnelling and the kinetic isotope effect in CH3+CH4→CH4+CH3: An application of semiclassical transition state theory". Chemical Physics Letters. 693: 88–94. 2018-02-01. doi:10.1016/j.cplett.2018.01.002. ISSN 0009-2614.
- ^ "Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities". Chemical Physics Letters. 172 (1): 62–68. 1990-08-24. doi:10.1016/0009-2614(90)87217-F. ISSN 0009-2614.
- ^ Greene, Samuel M.; Shan, Xiao; Clary, David C. (2016-02-28). "An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions". The Journal of Chemical Physics. US: National Center for Biotechnology Information, U.S. National Library of Medicine. p. 084113. doi:10.1063/1.4942161. PMID 26931687. Retrieved 2018-12-18.
- ^ Nguyen, Thanh Lam; Barker, John R.; Stanton, John F. (2016-08-14). "Atmospheric Reaction Rate Constants and Kinetic Isotope Effects Computed Using the HEAT Protocol and Semi-Classical Transition State Theory". Advances in Atmospheric Chemistry. World Scientific. pp. 403–492. doi:10.1142/9789813147355_0006. Retrieved 2018-12-18.
- ^ "Semiclassical limit of quantum mechanical transition state theory for nonseparable systems". aip.scitation.org. doi:10.1063/1.430676. Retrieved 2018-12-17.
{{cite web}}: Cite has empty unknown parameter:|dead-url=(help) - ^ Barker, John R.; Stanton, John F.; Nguyen, Thanh Lam (2010-10-20). "A practical implementation of semi-classical transition state theory for polyatomics". Chemical Physics Letters. 499 (1–3): 9–15. doi:10.1016/j.cplett.2010.09.015. ISSN 0009-2614.
- ^ Wagner, Albert F. (2013-11-26). "Improved Multidimensional Semiclassical Tunneling Theory". pubs.acs.org. doi:10.1021/jp409720s. Retrieved 2018-12-17.
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