Table 5.
Wave number in cm−1 obtained for the O‐H stretch vibrations of hydroxylated α‐quartz according to Catlow et al.64 The global minimum data refers to the vibrational frequencies of the OH‐vibrations of the minimum structure, while the local minimum refers to the OH‐vibrational frequencies for the second minimum obtained after a concerted proton transfer without relaxation of the oxygen atoms. Harmonic and one‐dimensional calculations do not provide data for the local minimum.
| Global minimum | Local minimum | ||||||
|---|---|---|---|---|---|---|---|
| Analytic | Constructed | Analytic | Constructed | ||||
| harm | 1D | 2D | 1D | 2D | 2D | 2D | |
| OH1a | 3243 | 3096 | 3044 | 3112 | 3041 | 2810 | 2818 |
| OH2a | 3372 | 3277 | 3204 | 3314 | 3200 | 2994 | 3038 |
a
The different vibrations cannot be categorized as symmetric and asymmetric stretch modes.