Table 2. LEF Generated at the Centers of the Hexagons (see Figures 5 and 6) by the [Al(H2O)6]3+(H2O)6(H2O)5 and [Mg(H2O)6]2+(H2O)6(H2O) Unit at the Starred Points of the Nucleating Ice Crystalsa.
| |
electric
field (V/Å) |
||||
|---|---|---|---|---|---|
| positions/points | x-component | y-component | z-component | total | |
| for Al3+ | 1 | –1.373 | –0.426 | –0.404 | 1.493 |
| 2 | 0.912 | –0.511 | –0.281 | 1.083 | |
| for Mg2+ | –1.076 | –0.0365 | 0.181 | 1.0918 | |
a
During quantification of LEF, we consider an Al3+/Mg2+···H2O bond as a vector quantity (note that the considered bond vector is closely parallel to the x-axis). LEF calculations are performed by the TITAN program.21