Abstract
Some of the successes and several of the inadequacies of transition state theory (TST) as applied to kinetic isotope effects are briefly discussed. Corrections for quantum mechanical tunneling are introduced. The bulk of the chapter, however, deals with the more sophisticated approach known as variational transition state theory (VTST).
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Further Reading
Allison, T. C. and Truhlar, D. G. Testing the accuracy of practical semiclassical methods: variational transition state theory with optimized multidimensional tunneling, in Thompson, D. L., Ed. Modern methods for multidimensional dynamics computations in chemistry, World Scientific, Singapore (1998), pp. 618–712.
Marcus, R. A. and Coltrin, M. E. A new tunneling path for reactions such as \(H + {H}_{2} = {H}_{2} + H\) . J. Chem. Phys. 67, 2609 (1977).
Truhlar, D. G. Variational transition state theory and multidimensional tunneling for simple and complex reactions in the gas phase, solids, liquids, and enzymes. in Kohen, A. and Limbach, H. H., Eds. Isotope Effects in Chemistry and Biology. CRC Press/Taylor & Francis, Boca Raton, FL (2006), pp. 579–619.
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Wolfsberg, M., Van Hook, W.A., Paneth, P. (2009). Kinetic Isotope Effects Continued: Variational Transition State Theory and Tunneling. In: Isotope Effects. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2265-3_6
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DOI: https://doi.org/10.1007/978-90-481-2265-3_6
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Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-481-2264-6
Online ISBN: 978-90-481-2265-3
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