Atomic data

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The ATK package contains predefined pseudo-potentials for all elements in the periodic table up to Lawrencium (Lr, 103) as listed in the table below. The table column “valence configuration” lists the electrons included in the SingleZeta basis set for each element.

The valence configuration contains all open shells and, in some cases, also high-energy closed shells. For instance, for an Au (Z=79) pseudo-potential with ionic charge 11, the structure of the valence orbitals will be 5d¹⁰6s¹. The polarization orbitals will have the lowest angular momentum that is not represented in the SingleZeta basis set; thus, for Au the polarization orbitals will be p-shaped orbitals. In some cases two or three different names are given for an element; all are accepted by ATK, to cover regional conventions.

Table 9: Atomic data.

Z	Symbol	Name	Electron configuration	Valence configuration	Valence charge
1	H	Hydrogen	1s¹	1s¹	1
2	He	Helium	1s²	2s²	2
3	Li	Lithium	[He]2s¹	2s¹	1
4	Be	Beryllium	[He]2s²	2s²	2
5	B	Boron	[He]2s²2p¹	2s²2p¹	3
6	C	Carbon	[He]2s²2p²	2s²2p²	4
7	N	Nitrogen	[He]2s²2p³	2s²2p³	5
8	O	Oxygen	[He]2s²2p⁴	2s²2p⁴	6
9	F	Fluorine	[He]2s²2p⁵	2s²2p⁵	7
10	Ne	Neon	[He]2s²2p⁶	2s²2p⁶	8
11	Na	Sodium	[Ne]3s¹	3s¹	1
12	Mg	Magnesium	[Ne]3s²	3s²	2
13	Al	Aluminium, Aluminum	[Ne]3s²3p¹	3s²3p¹	3
14	Si	Silicon	[Ne]3s²3p²	3s²3p²	4
15	P	Phosphorus	[Ne]3s²3p³	3s²3p³	5
16	S	Sulfur, Sulphur	[Ne]3s²3p⁴	3s²3p⁴	6
17	Cl	Chlorine	[Ne]3s²3p⁵	3s²3p⁵	7
18	Ar	Argon	[Ne]3s²3p⁶	3s²3p⁶	8
19	K	Potassium	[Ar]3d⁰4s¹	4s¹	1
20	Ca	Calcium	[Ar]3d⁰4s²	4s²	2
21	Sc	Scandium	[Ar]3d¹4s²	4s²3d¹	3
22	Ti	Titanium	[Ar]3d²4s²	4s²3d²	4
23	V	Vanadium	[Ar]3d³4s²	4s²3d³	5
24	Cr	Chromium	[Ar]3d⁴4s²	4s²3d⁴	6
25	Mn	Manganese	[Ar]3d⁵4s²	4s²3d⁵	7
26	Fe	Iron	[Ar]3d⁶4s²	4s²3d⁶	8
27	Co	Cobalt	[Ar]3d⁷4s²	4s²3d⁷	9
28	Ni	Nickel	[Ar]3d⁸4s²	4s²3d⁸	10
29	Cu	Copper	[Ar]3d¹⁰4s¹	4s¹3d¹⁰	11
30	Zn	Zinc	[Ar]3d¹⁰4s²	4s²3d¹⁰	12
31	Ga	Gallium	[Ar]3d¹⁰4s²4p¹	4s²4p¹	3
32	Ge	Germanium	[Ar]3d¹⁰4s²4p²	4s²4p²	4
33	As	Arsenic	[Ar]3d¹⁰4s²4p³	4s²4p³	5
34	Se	Selenium	[Ar]3d¹⁰4s²4p⁴	4s²4p⁴	6
35	Br	Bromine	[Ar]3d¹⁰4s²4p⁵	4s²4p⁵	7
36	Kr	Krypton	[Ar]3d¹⁰4s²4p⁶	4s²4p⁶	8
37	Rb	Rubidium	[Kr]4d⁰5s¹	5s¹	1
38	Sr	Strontium	[Kr]4d⁰5s²	5s²	2
39	Y	Yttrium	[Kr]4d¹5s²	5s²4d¹	3
40	Zr	Zirconium	[Kr]4d²5s²	5s²4d²	4
41	Nb	Niobium	[Kr]4d⁴5s¹	5s²4d³	5
42	Mo	Molybdenum	[Kr]4d⁵5s¹	5s¹4d⁵	6
43	Tc	Technetium	[Kr]4d⁵5s²	5s²4d⁵	7
44	Ru	Ruthenium	[Kr]4d⁷5s¹	5s²4d⁶	8
45	Rh	Rhodium	[Kr]4d⁸5s¹	5s¹4d⁸	9
46	Pd	Palladium	[Kr]4d¹⁰5s⁰	4d¹⁰	10
47	Ag	Silver	[Kr]4d¹⁰5s¹	5s¹4d¹⁰	11
48	Cd	Cadmium	[Kr]4d¹⁰5s²	5s²4d¹⁰	12
49	In	Indium	[Kr]4d¹⁰5s²5p¹	5s²5p¹	3
50	Sn	Tin	[Kr]4d¹⁰5s²5p²	5s²5p²	4
51	Sb	Antimony	[Kr]4d¹⁰5s²5p³	5s²5p³	5
52	Te	Tellurium	[Kr]4d¹⁰5s²5p⁴	5s²5p⁴	6
53	I	Iodine	[Kr]4d¹⁰5s²5p⁵	5s²5p⁵	7
54	Xe	Xenon	[Kr]4d¹⁰5s²5p⁶	5s²5p⁶	8
55	Cs	Caesium, Cesium	[Xe]5d⁰6s¹	6s¹5p⁶	7
56	Ba	Barium	[Xe]5d⁰6s²	6s²5p⁶	8
57	La	Lanthanum	[Xe]5d¹6s²	6s²5d¹	3
58	Ce	Cerium	[Xe]4f²5d⁰6s²	6s²4f²	4
59	Pr	Praseodymium	[Xe]4f³5d⁰6s²	6s²4f³	5
60	Nd	Neodymium	[Xe]4f⁴5d⁰6s²	6s²4f⁴	6
61	Pm	Promethium	[Xe]4f⁵5d⁰6s²	6s²4f⁵	7
62	Sm	Samarium	[Xe]4f⁶5d⁰6s²	6s²4f⁶	8
63	Eu	Europium	[Xe]4f⁷5d⁰6s²	6s²4f⁷	9
64	Gd	Gadolinium	[Xe]4f⁷5d¹6s²	6s²5d¹4f⁷	10
65	Tb	Terbium	[Xe]4f⁹5d⁰6s²	6s²4f⁹	11
66	Dy	Dysprosium	[Xe]4f¹⁰5d⁰6s²	6s²4f¹⁰	12
67	Ho	Holmium	[Xe]4f¹¹5d⁰6s²	6s²4f¹¹	13
68	Er	Erbium	[Xe]4f¹²5d⁰6s²	6s²4f¹²	14
69	Tm	Thulium	[Xe]4f¹³5d⁰6s²	6s²4f¹³	15
70	Yb	Ytterbium	[Xe]4f¹⁴5d⁰6s²	6s²4f¹⁴	16
71	Lu	Lutetium	[Xe]4f¹⁴5d¹6s²	6s²5d¹4f¹⁴	17
72	Hf	Hafnium	[Xe]4f¹⁴5d²6s²	6s²5d²	4
73	Ta	Tantalum	[Xe]4f¹⁴5d³6s²	6s²5d³	5
74	W	Tungsten, Wolfram, Wolframium	[Xe]4f¹⁴5d⁴6s²	6s¹5d⁵	6
75	Re	Rhenium	[Xe]4f¹⁴5d⁵6s²	6s²5d⁵	7
76	Os	Osmium	[Xe]4f¹⁴5d⁶6s²	6s²5d⁶	8
77	Ir	Iridium	[Xe]4f¹⁴5d⁷6s²	6s²5d⁷	9
78	Pt	Platinum	[Xe]4f¹⁴5d¹⁰6s⁰	6s¹5d⁹	10
79	Au	Gold	[Xe]4f¹⁴5d¹⁰6s¹	6s¹5d¹⁰	11
80	Hg	Mercury	[Xe]4f¹⁴5d¹⁰6s²	6s²5d¹⁰	12
81	Tl	Thallium	[Xe]4f¹⁴5d¹⁰6s²6p¹	6s²6p¹	3
82	Pb	Lead	[Xe]4f¹⁴5d¹⁰6s²6p²	6s²6p²	4
83	Bi	Bismuth	[Xe]4f¹⁴5d¹⁰6s²6p³	6s²6p³	5
84	Po	Polonium	[Xe]4f¹⁴5d¹⁰6s²6p⁴	6s²6p⁴	6
85	At	Astatine	[Xe]4f¹⁴5d¹⁰6s²6p⁵	6s²6p⁵	7
86	Rn	Radon	[Xe]4f¹⁴5d¹⁰6s²6p⁶	6s²6p⁶	8
87	Fr	Francium	[Rn]7s¹	7s¹6p⁶	7
88	Ra	Radium	[Rn]7s²	7s²6p⁶	8
89	Ac	Actinium	[Rn]6d¹7s²5f⁰	7s²6d¹	3
90	Th	Thorium	[Rn]6d²7s²5f⁰	7s²6d²	4
91	Pa	Protactinium	[Rn]6d¹7s²5f²	7s²6d¹5f²	5
92	U	Uranium	[Rn]6d¹7s²5f³	7s²6d¹5f³	6
93	Np	Neptunium	[Rn]6d⁰7s²5f⁵	7s²6d¹5f⁴	7
94	Pu	Plutonium	[Rn]6d⁰7s²5f⁶	7s²5f⁶	8
95	Am	Americium	[Rn]6d⁰7s²5f⁷	7s²5f⁷	9
96	Cm	Curium	[Rn]6d¹7s²5f⁷	6d¹7s²5f⁷	10
97	Bk	Berkelium	[Rn]6d⁰7s²5f⁹	7s²5f⁹	11
98	Cf	Californium	[Rn]6d⁰7s²5f¹⁰	7s²5f¹⁰	12
99	Es	Einsteinium	[Rn]6d⁰7s²5f¹¹	7s²5f¹¹	13
100	Fm	Fermium	[Rn]6d⁰7s²5f¹²	7s²5f¹²	14
101	Md	Mendelevium	[Rn]6d⁰7s²5f¹³	7s²5f¹³	15
102	No	Nobelium	[Rn]6d⁰7s²5f¹⁴	7s²5f¹⁴	16
103	Lr	Lawrencium	[Rn]6d¹7s²5f¹⁴	7s²6d¹5f¹⁴	17
104	Rf	Rutherfordium	No pseudo-potential provided
105	Db	Dubnium	No pseudo-potential provided
106	Sg	Seaborgium	No pseudo-potential provided
107	Bh	Bohrium	No pseudo-potential provided
108	Hs	Hassium	No pseudo-potential provided
109	Mt	Meitnerium	No pseudo-potential provided
110	Ds	Darmstadtium	No pseudo-potential provided
111	Rg	Roentgenium	No pseudo-potential provided