Visualization of diffusion pathways and energy profiles on amorphous solid water surfaces.
The graph shows the activation barriers and binding energies for each diffusion pathway.
The color of the edges represents the activation barriers, while the nodes represent binding energies at different sites.
The table below lists the diffusion pathways with their respective forward and reverse barriers (corrected for ZPE), distances, number of H₂O molecules involved, and transition state frequencies.
The barriers are computed at ONIOM(B97-3c:xTB-GFN2) level and benchmarked against DLPNO-CCSD(T)/aug-cc-pVTZ calculations.
Click on the diffusion paths in the table below to explore individual pathways in detail.
| Diffusion Path | Forward Barrier (kJ/mol) | Reverse Barrier (kJ/mol) | Distance (Å) | H₂O molecules (QM Region) | TS Frequency (cm⁻¹) |
|---|