Multi-barrier transition rate
Posted: Mon Nov 04, 2013 6:41 pm
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?
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?