esta.general.rate_const_IS0_TS1
¶
rate constant calculations
for A* ---> B* kind of surface reaction
rate constant ~ r = A * exp ( -Ea/kbT )
where: A = ( kb * T/ h ) * (q_vib_TS / q_vib_A*) q = vib partition function = product_i (1/(1-expt(-h*nu_i / kbT)) )