Table 1. Results of DFT Frequency Calculation on the Alumina–Water Cluster Taken from AIMD Trajectory.
| frequency (cm–1) | intensity | OH stretch mode |
|---|---|---|
| 2506 | 1910 | O3H4 |
| 2926 | 570 | O2H3 |
| 3887 | 76 | O2H2 |
| 3890 | 66 | O1H1 |
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