Metal / Ligand Database-
Geodat-b.lig is the default database. Advanced users can modify the database, modifying the constants to suit a particular system, and adding more ligands to the database. Note that there are some open slots for ligands.
The program utilizes this database to calculate the interactions between the various ligands and metals in the solution being considered. The database is divided into four main sections. The first part is a list of metals and ligands along with their numerical program codes. The second part is a list of the reaction constants (log K values) between particular metal-ligand pairs, allowing for simple solids (up to 3) and soluble complexes (up to 6) that would occur due their interaction. The third section is for redox reactions, containing constants (log K values) for 29 different redox reactions. The fourth part contains information for calculating mixed solids.
Here is the list of metals and ligands currently in the database, the code number that Geochem uses to designate the particular metal or ligand, and its abbreviation in the database.
Metals-
01 Ca Calcium
02 Mg Magnesium
03 Sr Strontium
04 K Potassium
05 Na Sodium
06 Fe +3 Iron - ferric
07 Fe +2 Iron - ferrous
08 Mn +2 Manganous
09 Cu +2 Copper - cupric
10 Ba Barium
11 Cd Cadmium
12 Zn Zinc
13 Ni Nickelous
14 Hg +2 Mercury (II) - mercuric
15 Pb Lead
16 Co +2 Cobalt - cobaltous
17 Co +3 Cobalt - cobaltic
18 Ag Silver
19 Cr +3 Chromic
20 Al Aluminum
21 Cs Cesium
22 Li Lithium
23 Be Berylium
24 Sc Scandium
25 TiO Titanium
26 Sn +2 Tin - stannous
27 Sn +4 Tin - stannic
28 La Lanthanum
29 Ce Cerium
30 Au Gold
31 Th Thorium
32 UO2 +2 Uranium (VI) - uranyl
33 Cu +1 Copper - cuprous
34 CH3Hg monomethylmercury
35 Rb Rubidium
36 Me4N tetramethylammonium
37 UO2 + Uranium (V)
38 U +4 Uranium (IV) - uranous
39 V +3 Vanadium (III)
40 VO +2 Vandium (IV) - vanadyl
50 H+ Hydronium or proton
Ligands-
01 CO3 Carbonate
02 SO4 Sulfate
03 Cl Chloride
04 F Fluoride
05 Br Bromide
06 I Iodide
07 NH3 Ammonia
08 SO2 Sulfide
09 PO4 Phosphate
10 P2O7 Pyrophosphate
11 P3O10 Tripolyphosphate
12 SiO4 Silicic acid
13 S2O3 Thiosulfate
14 CN Cyanide
15 OAc Acetate
16 ACAC Acetylacetate
17 Citr Citrate
18 Oxal Oxalate
19 Sali Salicylate
20 Tart Tartrate
21 EN Ethylenediamine
22 DIP Dipyridyl
23 SuSal Sulfosalicylate
24 Gly Glycine
25 Glut Glutamate
26 Pico Picolinate
27 NTA Nitrilotriacetate
28 EDTA EthylenediamineN,N,N',N'tetraacetate
29 CDTA trans1,2cyclohexyldiamineN,N,N',N'tetraacetate
30 CySH Cysteine
31 DFOE Desferriferrioxamine E (Nocardamine)
32 Phth Phthalate
33 Arg Arginine
34 Orn Ornithine
35 Lys Lysine
36 His Histidine
37 Asp Aspartate
38 Ser Serine
39 Ala Alanine
40 Tyr Tyrosine
41 Met Methionine
42 Val Valine
43 Thr Threonine
44 Phe Phenylalanine
45 Iso Isoleucine
46 Leu Leucine
47 Pro Proline
48 B(OH)4 Borate
49 SO3 Sulfite
50 SCN Thiocyanate
51 NH2OH Hydroxylamine
52 MoO4 Molybdate
53 WO4 Tungstate
54 ASO4 Arsenate
55 HVO4 Vanadium (V) - vanadate
56 SeO3 Selenite (Se[IV])
57 NO3 Nitrate
58 DTPA Diethylenetriaminepentaacetate
59 SeO4 Selenate (Se[VI])
60 Malea Maleate
61 BES Benzylsulfonate
62 ClO4 Perchlorate
63 open open
64 open open
65 Form Formate
66 FULV1 Fulvic acid ligand 1 (Sposito & Mattigod)
67 FULV2 Fulvic acid ligand 2 (Sposito & Mattigod)
68 EDDHA Ethylenebis[2(o-hydroxyphenyl)glycine] (also EHPG)
69 HBED N,N'bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetate
70 HEDTA N-2-hydroxyethyl-ethylenediamine-N,N',N'-triacetate
71 EGTA Ethylene-bis-(oxyethylenenitrilo)-tetraacetate
72 Succ Succinate
73 Malate Malate
74 HEIDA Hydroxyethyl-imino-diacetic acid
75 EDDA N,N-ethylene-diamine-diacetate (N,N-EDDA)
76 DFOB Desferri-ferrioxamine-B
77 IDA Iminodiacetic acid
78 FZ Ferrozine = PDTS = 3-(3-pyridyl)-5,6-
vvvvvvvvvvvvvvvvvvvbis(4-phenylsulfonate)-1,2,4 triazine
79 oPHEN o-phenanthroline = 1,10-phenanthroline
80 BPDS Bathophenanthrolinedisulfonate = 4,7-diphenyl-1,10-
vvvvvvvvvvvvvvvvvvphenanthrlolinedisulfonate
81 MES 2-(N-morpholino)-ethanesulfonate
82 Asc Ascorbate = Vitamin C
99 OH- Hydroxyl