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Analytic dynamical corrections to transition state theory

Sharia, Onise ; Henkelman, Graeme

New journal of physics, 2016-01, Vol.18 (1), p.13023 [Periódico revisado por pares]

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Título:
Analytic dynamical corrections to transition state theory
Autor: Sharia, Onise ; Henkelman, Graeme
Assuntos: Aluminum ; dynamical correction factor ; Equations of motion ; Mathematical analysis ; Perturbation theory ; Reaction kinetics ; transition state theory
É parte de: New journal of physics, 2016-01, Vol.18 (1), p.13023
Notas: NJP-103721.R2
Descrição: We present a theory of reaction kinetics that accurately accounts for recrossing effect at the transition state. Using perturbation theory we solve the equations of motion in the neighborhood of the transition state and derive a simple condition that determines whether a trajectory is truly reactive or not. We apply our theory to adatom diffusion on an aluminum surface and show that our analytical results compare well with those of a direct dynamical simulation. Our theory gives us a better understanding of the limitations of transition state theory and a simple analytic formula for quantifying the recrossing effects.
Editor: Bristol: IOP Publishing
Idioma: Inglês

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