Research Article

Calculation of the Quantum-Mechanical Tunneling in Bound Potentials

Table 3

Contribution of the ground state to the rate constants for the proton transfer model obtained using fully quantum and fully quasiclassical approaches. H and D label quantities relevant to reactions with hydrogen (proton) and deuterium, respectively; . The ground state energies of the QM and QC descriptions are listed in the last two columns.

[ ] [ ]

2.7  H 0.9909 (−1) 0.4463 (−1) 0.4505 16.0194 15.0527
D 0.1125 (−1) 0.3232 (−2) 0.2874 14.7793 13.8555
KIE 8.8114 13.8086

2.8  H 0.2037 (−2) 0.5481 (−3) 0.2691 17.7501 16.2825
D 0.2383 (−4) 0.5669 (−5) 0.2379 16.1081 14.9856
KIE 85.4646 96.6882

2.9  H 0.1262 (−4) 0.2804 (−5) 0.2222 18.4041 16.7282
D 0.1894 (−7) 0.3310 (−8) 0.1748 16.6112 15.3731
KIE 666.0938 847.0630

Asterisk marks / .