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- W3177453281 abstract "This chapter presents a detailed description of the Transition-State Theory, followed by a description of the Intersecting-State Model. This model allows for a simple calculation of transition state energies which, together with the Transition-State Theory, allows for semi-empirical calculations of hydrogen-transfer reaction rates. These theories provide an understanding of how molecular factors of reactants and products determine the rates of elementary reactions. Partition functions are presented. Statistical factors are discussed. Zero-point energy corrections and nuclear tunnelling corrections are discussed. Analytical solutions for tunnelling through square barriers, intersecting parabola barriers, inverted parabola barriers and for the Eckart barrier are presented. The Intersecting-State Model relates the reaction coordinate to the BEBO method of Johnston and Parr and to the electrophilicity index of Parr." @default.
- W3177453281 created "2021-07-05" @default.
- W3177453281 creator A5003173916 @default.
- W3177453281 date "2021-01-01" @default.
- W3177453281 modified "2023-09-23" @default.
- W3177453281 title "Reactivity in thermalised systems" @default.
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- W3177453281 doi "https://doi.org/10.1016/b978-0-444-64039-0.00002-9" @default.
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