Table 4 Comparison of observed and calculated IR frequencies for the solvated α-FeOOH surface (1 × 1 surface unit cell).

L2 O-H

3668

3682

3660^a

δO2-H

3667

3669

L1 O-H

3663

3664

3590^a 3160^b,c

L2 O-H

3647

3641

L2 O-H

3522

3516

L2 O-H

3497

3495

3515^a

L2 O-H

3423

3434

L1+L2 O-H

3377

3379

3380^a

L2 O-H

3362

3282

L1 O-H

3337

3218

L2 O-H

3319

3185

δO2-H+L1 O-H

3259

3179

3200^a

L3O-H

3184

3161

δO2-H

3127

3061

3160^a

L1+L2 O-H

3079

2994

3130^a

L3 O-H

2977

2968

δO2-H+L3 O-H

2870

2940

L1 O-H

2779

2928

L1 O-H

2675

2725

δO2-H+L3 O-H

2369

2668

L1 H-O-H

1761

1739

δO2-H+L3 H-O-H

1660

1655

δO2-H+L2 H-O-H

1628

1633

δO2-H+L1 H-O-H

1623

1609

δO2-H+L3 H-O-H

1610

1606

δO2-H+L2 H-O-H

1583

1563

δO2-H+L1 H-O-H

1572

1554

δO2-H+L3 H-O-H

1567

1546

δ(OH) L3

1277

1223

δ(OH) L1

1190

1160

1120^d

δ(OH) L1

1108

1153

δ(OH) O2+L1+L2+L3

1051

1546

δ(OH) O2+L2+L3

1035

1223

δ(OH) O2+L2

1019

1160

δ(OH) L2+L3

1000

1152

δ(OH) L1+L2

991

1143

δ(OH) O2+L2

958

1087

δ(OH) L3

949

1083

δ(OH) L1+L2

941

1071

900^e

δ(OH) L1+L2

811

1038

880^f, 885^e

δ(OH) L1+L2

886

1035

δ(OH) L2+L3

873

1031

δ(OH) L2+L3

868

1024

δ(OH) L2+L3

855

987

δ(OH) L2+L3

834

967

δ(OH) L2+L3

821

917

δ(OH) L1+L2

811

850

805^e

δ(OH) L1+L2

781

830

790^e, 797^e,

δ(OH) L1+L2

726

814

620 (sh)^f

688

803

665

762

640

719

629

701

613

689

603

673

635

629

624

621