Table 3 Observed and scaled calculated IR-active frequencies (cm−1) for chromate adsorbed onto ferrihydrite
From: Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles
Observed/assignment | Outer-sphere | Mono(A) | Bi(A) | Bi(B) |
|---|---|---|---|---|
765/Bi | – | 763 | 732 | 784 |
800/Monoa | – | 792 | 782 | 815 |
– | 811 | – | – | |
820-825/Monob | – | – | – | 829 |
830/OS + Bia | 856 | 846 | 838 | 841 |
873-875/OS + Mono | 874 | 874 | – | 850 |
880/Bi | – | – | – | – |
905-910/Mono | – | 924 | – | 919 |
930/Bi | – | 944 | 948 | 928 |
955/Bi | 973 | – | 953 | – |
1003 | – | 962 | – | |
1022 | – | – | – | |
1063 | – | – | – | |
1070 | – | – | – | |
1083 | – | – | – | |
1100 | – | – | – |