Table 1 The best fit parameters of the reorientation kinetics of \({{\rm{H}}}_{i}^{+}\) and \({{\rm{D}}}_{i}^{+}\). Values obtained by ab initio calculations are given as well. Standard deviations for the fits are stated for \({E}_{a}^{exp}\).
Hydrogen | Deuterium | |
|---|---|---|
\({E}_{a}^{exp}\) | 0.527 ± 0.029 eV | 0.584 ± 0.004 eV |
\({E}_{a}^{DFT}\) | 0.41 eV | 0.44 eV |
\({\nu }_{0}^{exp}\) | 3.9 × 1012s−1 | 2.37 × 1012s−1 |
\({\nu }_{0}^{DFT}\) | 8.4 × 1012s−1 | 7.8 × 1012s−1 |
ΔE exp | 10 meV | 9 meV |
ΔE DFT | 8 meV | 8 meV |
δE DFT | 0.13 eV | 0.09 eV |
