Review Article
Quantum Instanton Evaluations of the Thermal Rate Constants for
Complex Systems
Table 5
Free energies, prefactors, and rate constants.
| | Process (300 K) | | (kcal/mol) | AQI () | () |
| | a | 2.19 | 1.58 (13) | 4.07 (11) | | b | 2.14 | 1.61 (13) | 4.49 (11) | | c | 2.14 | 1.27 (13) | 3.47 (11) |
| | a | 33.06 | 6.87 (13) | 6.22 (−11) | | b | 13.79 | 2.85 (13) | 2.64 (3) | | c | 13.75 | 2.29 (13) | 2.23 (3) |
| | a | 20.00 | 6.44 (13) | 1.83 (−1) | | b | 5.40 | 2.10 (13) | 2.62 (9) | | c | 5.40 | 1.72 (13) | 2.15 (9) |
| | a | 34.92 | 4.29 (13) | 1.67 (−12) | | b | 14.92 | | | | c | 14.87 | | |
| | a | 3.25 | 5.13 (13) | 2.28 (11) |
| | a | 26.19 | 5.23 (13) | 4.31 (−6) | | b | 7.83 | 1.86 (13) | 3.51 (7) | | c | 7.86 | 1.45 (13) | 2.74 (7) |
| | a | 7.83 | 8.17 (13) | 1.51 (8) | | b | 1.75 | 1.91 (13) | 1.05 (12) | | c | 1.73 | 1.49 (13) | 8.22 (11) |
| | a | 27.82 | 5.12 (13) | 2.86 (−7) | | b | 11.14 | 2.50 (13) | 1.90 (5) | | c | 11.17 | 1.75 (13) | 1.32 (5) |
| | a | 7.07 | 7.80 (13) | 6.16 (8) | | b | 1.52 | 2.06 (13) | 1.60 (12) | | c | 1.47 | 1.53 (13) | 1.36 (12) |
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a: The results for a rigid lattice.
b: The results for a classical lattice.
c: The results for a quantized lattice.
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