Hi.
Does anyone know how the transition rate for a multi-barrier should be calculated, or have any articles/books who present this topic. The rate for a one-barrier diffusion obtains standard Arrhenius form k=v*exp(E/(kB*t)) where v is the vibrational frequency and E is the activation barrier, easily calculated by VASP.
What would be the formula of the transition rate for a two-barrier that include a intermediate local minima in between a two-barrier? The transition rate can?t be seen as two different jumps and then mutliply as the notation would be wrong in that case. Can someone help me?
Multi-barrier transition rate
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rogerwol
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Multi-barrier transition rate
Last edited by rogerwol on Mon Nov 04, 2013 6:41 pm, edited 1 time in total.
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support_vasp
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Re: Multi-barrier transition rate
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