Calculation of the Quantum-Mechanical Tunneling in Bound Potentials
Figure 7
(a) Three potential energy surfaces for the collinear proton transfer in HO–H–CH3. One curve is generated for each fixed distance (indicated by the line type in Å). The curves have been aligned by setting the acceptor (O–H) minimum to 0 . (b) Ratio of the thermal rate constants (KIE) using exact QM formulation.
