initial working version
This commit is contained in:
commit
b849274618
418
isotopetable.dat
Normal file
418
isotopetable.dat
Normal file
@ -0,0 +1,418 @@
|
|||||||
|
% Table downloaded from https://easyspin.org/documentation/isotopetable.html (2023-07-29 markusro)
|
||||||
|
%==============================================================
|
||||||
|
% EasySpin nuclear isotope database
|
||||||
|
%==============================================================
|
||||||
|
% Contains all naturally occurring nuclei plus selected
|
||||||
|
% radioactive ones, which are marked by * in column 3.
|
||||||
|
% Line syntax:
|
||||||
|
% Column 1: #protons
|
||||||
|
% Column 2: #nucleons
|
||||||
|
% Column 3: radioactive *, stable -
|
||||||
|
% Column 4: symbol
|
||||||
|
% Column 5: name
|
||||||
|
% Column 6: spin quantum number
|
||||||
|
% Column 7: nuclear g factor gn (Larmorfrequency/T = gn*µn, with µn=7.622593285MHz/T being the nuclear magneton )
|
||||||
|
% Column 8: natural abundance, in percent
|
||||||
|
% Column 9: electric quadrupole moment, in barn (10^-28 m^2)
|
||||||
|
% NaN indicates 'not measured'
|
||||||
|
%
|
||||||
|
% Nuclear magnetic moments are taken from
|
||||||
|
% N.Stone
|
||||||
|
% Table of Nuclear Magnetic Dipole and Electric Quadrupole Moments
|
||||||
|
% International Atomic Energy Agency, INDC(NDS)-0658, February 2014
|
||||||
|
% (https://www-nds.iaea.org/publications/indc/indc-nds-0658.pdf)
|
||||||
|
% (Typo for Rh-103: Moment is factor of 10 too large)
|
||||||
|
% 237Np, 239Pu, 243Am data from
|
||||||
|
% N.E.Holden
|
||||||
|
% Table of the Isotopes
|
||||||
|
% CRC Handbook of Physics and Chemistry, section 11-2
|
||||||
|
% (http://www.hbcponline.com//articles/11_02_92.pdf)
|
||||||
|
%
|
||||||
|
% Nuclear quadrupole moments are taken from
|
||||||
|
% N.Stone
|
||||||
|
% Table of Nuclear Quadrupole Moments
|
||||||
|
% International Atomic Energy Agency, INDC(NDS)-650, December 2013
|
||||||
|
% (https://www-nds.iaea.org/publications/indc/indc-nds-0650.pdf)
|
||||||
|
% (Typo for Ac-227: Sign should be +)
|
||||||
|
% See also
|
||||||
|
% P.Pyykk<6B>
|
||||||
|
% Year-2008 Nuclear Quadrupole Moments
|
||||||
|
% Mol.Phys. 106(16-18), 1965-1974 (2008)
|
||||||
|
% (http://dx.doi.org/10.1080/00268970802018367)
|
||||||
|
% N.E.Holden
|
||||||
|
% Table of the Isotopes
|
||||||
|
% CRC Handbook of Physics and Chemistry, section 11-2
|
||||||
|
% (http://www.hbcponline.com//articles/11_02_92.pdf)
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
% first period
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
protons nucleons stable symbol name spin gn nat.abundance q-moment
|
||||||
|
1 1 - H hydrogen 0.5 +5.58569468 99.9885 0
|
||||||
|
1 2 - H hydrogen 1.0 +0.8574382 0.0115 +0.00286
|
||||||
|
1 3 * H hydrogen 0.5 +5.95799369 0.0 0
|
||||||
|
2 3 - He helium 0.5 -4.25499544 0.000137 0
|
||||||
|
2 4 - He helium 0.0 0.0 99.999863 0
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
% second period
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
3 6 - Li lithium 1.0 +0.8220473 7.59 -0.000806
|
||||||
|
3 7 - Li lithium 1.5 +2.170951 92.41 -0.0400
|
||||||
|
4 9 - Be beryllium 1.5 -0.78495 100.0 +0.0529
|
||||||
|
5 10 - B boron 3.0 +0.600215 19.9 +0.0845
|
||||||
|
5 11 - B boron 1.5 +1.7924326 80.1 +0.04059
|
||||||
|
6 12 - C carbon 0.0 0.0 98.93 0
|
||||||
|
6 13 - C carbon 0.5 +1.4048236 1.07 0
|
||||||
|
6 14 * C carbon 0.0 0.0 0.0 0
|
||||||
|
7 14 - N nitrogen 1.0 +0.40376100 99.632 +0.02044
|
||||||
|
7 15 - N nitrogen 0.5 -0.56637768 0.368 0
|
||||||
|
8 16 - O oxygen 0.0 0.0 99.757 0
|
||||||
|
8 17 - O oxygen 2.5 -0.757516 0.038 -0.0256
|
||||||
|
8 18 * O oxygen 0.0 0.0 0.205 0
|
||||||
|
9 19 - F fluorine 0.5 +5.257736 100.0 0
|
||||||
|
10 20 - Ne neon 0.0 0.0 90.48 0
|
||||||
|
10 21 - Ne neon 1.5 -0.441198 0.27 +0.102
|
||||||
|
10 22 - Ne neon 0.0 0.0 9.25 0
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
% third period
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
11 22 * Na sodium 3.0 +0.582 0.0 +0.180
|
||||||
|
11 23 - Na sodium 1.5 +1.478348 100.0 +0.104
|
||||||
|
12 24 - Mg magnesium 0.0 0.0 78.99 0
|
||||||
|
12 25 - Mg magnesium 2.5 -0.34218 10.00 +0.199
|
||||||
|
12 26 - Mg magnesium 0.0 0.0 11.01 0
|
||||||
|
13 27 - Al aluminium 2.5 +1.4566028 100.0 +0.1466
|
||||||
|
14 28 - Si silicon 0.0 0.0 92.2297 0
|
||||||
|
14 29 - Si silicon 0.5 -1.11058 4.6832 0
|
||||||
|
14 30 - Si silicon 0.0 0.0 3.0872 0
|
||||||
|
15 31 - P phosphorus 0.5 +2.26320 100.0 0
|
||||||
|
16 32 - S sulfur 0.0 0.0 94.93 0
|
||||||
|
16 33 - S sulfur 1.5 +0.429214 0.76 -0.0678
|
||||||
|
16 34 - S sulfur 0.0 0.0 4.29 0
|
||||||
|
16 36 - S sulfur 0.0 0.0 0.02 0
|
||||||
|
17 35 - Cl chlorine 1.5 +0.5479162 75.78 -0.0817
|
||||||
|
17 36 * Cl chlorine 2.0 +0.642735 0.0 -0.0178
|
||||||
|
17 37 - Cl chlorine 1.5 +0.4560824 24.22 -0.0644
|
||||||
|
18 36 - Ar argon 0.0 0.0 0.3365 0
|
||||||
|
18 38 - Ar argon 0.0 0.0 0.0632 0
|
||||||
|
18 39 * Ar argon 3.5 -0.4537 0.0 -0.12
|
||||||
|
18 40 - Ar argon 0.0 0.0 99.6003 0
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
% fourth period, first row transition metals
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
19 39 - K potassium 1.5 +0.26098 93.2581 +0.0585
|
||||||
|
19 40 - K potassium 4.0 -0.324525 0.0117 -0.073
|
||||||
|
19 41 - K potassium 1.5 +0.1432467 6.7302 +0.0711
|
||||||
|
20 40 - Ca calcium 0.0 0.0 96.941 0
|
||||||
|
20 41 * Ca calcium 3.5 -0.4556517 0.0 -0.0665
|
||||||
|
20 42 - Ca calcium 0.0 0.0 0.647 0
|
||||||
|
20 43 - Ca calcium 3.5 -0.37637 0.135 -0.0408
|
||||||
|
20 44 - Ca calcium 0.0 0.0 2.086 0
|
||||||
|
20 46 - Ca calcium 0.0 0.0 0.004 0
|
||||||
|
20 48 - Ca calcium 0.0 0.0 0.187 0
|
||||||
|
21 45 - Sc scandium 3.5 +1.35899 100.0 -0.220
|
||||||
|
22 46 - Ti titanium 0.0 0.0 8.25 0
|
||||||
|
22 47 - Ti titanium 2.5 -0.31539 7.44 +0.302
|
||||||
|
22 48 - Ti titanium 0.0 0.0 73.72 0
|
||||||
|
22 49 - Ti titanium 3.5 -0.315477 5.41 +0.247
|
||||||
|
22 50 - Ti titanium 0.0 0.0 5.18 0
|
||||||
|
23 50 - V vanadium 6.0 +0.5576148 0.25 +0.21
|
||||||
|
23 51 - V vanadium 3.5 +1.47106 99.75 -0.043
|
||||||
|
24 50 - Cr chromium 0.0 0.0 4.345 0
|
||||||
|
24 52 - Cr chromium 0.0 0.0 83.789 0
|
||||||
|
24 53 - Cr chromium 1.5 -0.31636 9.501 -0.15
|
||||||
|
24 54 - Cr chromium 0.0 0.0 2.365 0
|
||||||
|
25 53 * Mn manganese 3.5 +1.439 0.0 +0.17
|
||||||
|
25 55 - Mn manganese 2.5 +1.3813 100.0 +0.330
|
||||||
|
26 54 - Fe iron 0.0 0.0 5.845 0
|
||||||
|
26 56 - Fe iron 0.0 0.0 91.754 0
|
||||||
|
26 57 - Fe iron 0.5 +0.1809 2.119 0
|
||||||
|
26 58 - Fe iron 0.0 0.0 0.282 0
|
||||||
|
27 59 - Co cobalt 3.5 +1.322 100.0 +0.42
|
||||||
|
27 60 * Co cobalt 5.0 +0.7598 0.0 +0.46
|
||||||
|
28 58 - Ni nickel 0.0 0.0 68.0769 0
|
||||||
|
28 60 - Ni nickel 0.0 0.0 26.2231 0
|
||||||
|
28 61 - Ni nickel 1.5 -0.50001 1.1399 +0.162
|
||||||
|
28 62 - Ni nickel 0.0 0.0 3.6345 0
|
||||||
|
28 64 - Ni nickel 0.0 0.0 0.9256 0
|
||||||
|
29 63 - Cu copper 1.5 +1.4824 69.17 -0.220
|
||||||
|
29 65 - Cu copper 1.5 +1.5878 30.83 -0.204
|
||||||
|
30 64 - Zn zinc 0.0 0.0 48.63 0
|
||||||
|
30 66 - Zn zinc 0.0 0.0 27.90 0
|
||||||
|
30 67 - Zn zinc 2.5 +0.350192 4.10 +0.150
|
||||||
|
30 68 - Zn zinc 0.0 0.0 18.75 0
|
||||||
|
30 70 - Zn zinc 0.0 0.0 0.62 0
|
||||||
|
31 69 - Ga gallium 1.5 +1.34439 60.108 +0.171
|
||||||
|
31 71 - Ga gallium 1.5 +1.70818 39.892 +0.107
|
||||||
|
32 70 - Ge germanium 0.0 0.0 20.84 0
|
||||||
|
32 72 - Ge germanium 0.0 0.0 27.54 0
|
||||||
|
32 73 - Ge germanium 4.5 -0.1954373 7.73 -0.19
|
||||||
|
32 74 - Ge germanium 0.0 0.0 36.28 0
|
||||||
|
32 76 - Ge germanium 0.0 0.0 7.61 0
|
||||||
|
33 75 - As arsenic 1.5 +0.95965 100.0 +0.314
|
||||||
|
34 74 - Se selenium 0.0 0.0 0.89 0
|
||||||
|
34 76 - Se selenium 0.0 0.0 9.37 0
|
||||||
|
34 77 - Se selenium 0.5 +1.07008 7.63 0
|
||||||
|
34 78 - Se selenium 0.0 0.0 23.77 0
|
||||||
|
34 79 * Se selenium 3.5 -0.29 0.0 +0.8
|
||||||
|
34 80 - Se selenium 0.0 0.0 49.61 0
|
||||||
|
34 82 - Se selenium 0.0 0.0 8.73 0
|
||||||
|
35 79 - Br bromine 1.5 +1.404267 50.69 +0.313
|
||||||
|
35 81 - Br bromine 1.5 +1.513708 49.31 +0.262
|
||||||
|
36 78 - Kr krypton 0.0 0.0 0.35 0
|
||||||
|
36 80 - Kr krypton 0.0 0.0 2.28 0
|
||||||
|
36 82 - Kr krypton 0.0 0.0 11.58 0
|
||||||
|
36 83 - Kr krypton 4.5 -0.215704 11.49 +0.259
|
||||||
|
36 84 - Kr krypton 0.0 0.0 57.00 0
|
||||||
|
36 85 * Kr krypton 4.5 -0.2233 0.0 +0.443
|
||||||
|
36 86 - Kr krypton 0.0 0.0 17.30 0
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
% fifth period, second row transition metals
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
37 85 - Rb rubidium 2.5 +0.541192 72.17 +0.276
|
||||||
|
37 87 - Rb rubidium 1.5 +1.83421 27.83 +0.1335
|
||||||
|
38 84 - Sr strontium 0.0 0.0 0.56 0
|
||||||
|
38 86 - Sr strontium 0.0 0.0 9.86 0
|
||||||
|
38 87 - Sr strontium 4.5 -0.24284 7.00 +0.305
|
||||||
|
38 88 - Sr strontium 0.0 0.0 82.58 0
|
||||||
|
39 89 - Y yttrium 0.5 -0.2748308 100.0 0
|
||||||
|
40 90 - Zr zirconium 0.0 0.0 51.45 0
|
||||||
|
40 91 - Zr zirconium 2.5 -0.521448 11.22 -0.176
|
||||||
|
40 92 - Zr zirconium 0.0 0.0 17.15 0
|
||||||
|
40 94 - Zr zirconium 0.0 0.0 17.38 0
|
||||||
|
40 96 - Zr zirconium 0.0 0.0 2.80 0
|
||||||
|
41 93 - Nb niobium 4.5 +1.3712 100.0 -0.32
|
||||||
|
42 92 - Mo molybdenum 0.0 0.0 14.84 0
|
||||||
|
42 94 - Mo molybdenum 0.0 0.0 9.25 0
|
||||||
|
42 95 - Mo molybdenum 2.5 -0.3657 15.92 -0.022
|
||||||
|
42 96 - Mo molybdenum 0.0 0.0 16.68 0
|
||||||
|
42 97 - Mo molybdenum 2.5 -0.3734 9.55 +0.255
|
||||||
|
42 98 - Mo molybdenum 0.0 0.0 24.13 0
|
||||||
|
42 100 - Mo molybdenum 0.0 0.0 9.63 0
|
||||||
|
43 99 * Tc technetium 4.5 +1.2632 0.0 -0.129
|
||||||
|
44 96 - Ru ruthenium 0.0 0.0 5.54 0
|
||||||
|
44 98 - Ru ruthenium 0.0 0.0 1.87 0
|
||||||
|
44 99 - Ru ruthenium 2.5 -0.256 12.76 +0.079
|
||||||
|
44 100 - Ru ruthenium 0.0 0.0 12.60 0
|
||||||
|
44 101 - Ru ruthenium 2.5 -0.288 17.06 +0.46
|
||||||
|
44 102 - Ru ruthenium 0.0 0.0 31.55 0
|
||||||
|
44 104 - Ru ruthenium 0.0 0.0 18.62 0
|
||||||
|
45 103 - Rh rhodium 0.5 -0.1768 100.0 0
|
||||||
|
46 102 - Pd palladium 0.0 0.0 1.02 0
|
||||||
|
46 104 - Pd palladium 0.0 0.0 11.14 0
|
||||||
|
46 105 - Pd palladium 2.5 -0.257 22.33 +0.660
|
||||||
|
46 106 - Pd palladium 0.0 0.0 27.33 0
|
||||||
|
46 108 - Pd palladium 0.0 0.0 26.46 0
|
||||||
|
46 110 - Pd palladium 0.0 0.0 11.72 0
|
||||||
|
47 107 - Ag silver 0.5 -0.22714 51.839 0
|
||||||
|
47 109 - Ag silver 0.5 -0.26112 48.161 0
|
||||||
|
48 106 - Cd cadmium 0.0 0.0 1.25 0
|
||||||
|
48 108 - Cd cadmium 0.0 0.0 0.89 0
|
||||||
|
48 110 - Cd cadmium 0.0 0.0 12.49 0
|
||||||
|
48 111 - Cd cadmium 0.5 -1.18977 12.80 0
|
||||||
|
48 112 - Cd cadmium 0.0 0.0 24.13 0
|
||||||
|
48 113 - Cd cadmium 0.5 -1.244602 12.22 0
|
||||||
|
48 114 - Cd cadmium 0.0 0.0 28.73 0
|
||||||
|
48 116 - Cd cadmium 0.0 0.0 7.49 0
|
||||||
|
49 113 - In indium 4.5 +1.2286 4.29 +0.759
|
||||||
|
49 115 - In indium 4.5 +1.2313 95.71 +0.770
|
||||||
|
50 112 - Sn tin 0.0 0.0 0.97 0
|
||||||
|
50 114 - Sn tin 0.0 0.0 0.66 0
|
||||||
|
50 115 - Sn tin 0.5 -1.8377 0.34 0
|
||||||
|
50 116 - Sn tin 0.0 0.0 14.54 0
|
||||||
|
50 117 - Sn tin 0.5 -2.00208 7.68 0
|
||||||
|
50 118 - Sn tin 0.0 0.0 24.22 0
|
||||||
|
50 119 - Sn tin 0.5 -2.09456 8.59 0
|
||||||
|
50 120 - Sn tin 0.0 0.0 32.58 0
|
||||||
|
50 122 - Sn tin 0.0 0.0 4.63 0
|
||||||
|
50 124 - Sn tin 0.0 0.0 5.79 0
|
||||||
|
51 121 - Sb antimony 2.5 +1.3454 57.21 -0.543
|
||||||
|
51 123 - Sb antimony 3.5 +0.72851 42.79 -0.692
|
||||||
|
51 125 * Sb antimony 3.5 +0.751 0.0 NaN
|
||||||
|
52 120 - Te tellurium 0.0 0.0 0.09 0
|
||||||
|
52 122 - Te tellurium 0.0 0.0 2.55 0
|
||||||
|
52 123 - Te tellurium 0.5 -1.473896 0.89 0
|
||||||
|
52 124 - Te tellurium 0.0 0.0 4.74 0
|
||||||
|
52 125 - Te tellurium 0.5 -1.7770102 7.07 0
|
||||||
|
52 126 - Te tellurium 0.0 0.0 18.84 0
|
||||||
|
52 128 - Te tellurium 0.0 0.0 31.74 0
|
||||||
|
52 130 - Te tellurium 0.0 0.0 34.08 0
|
||||||
|
53 127 - I iodine 2.5 +1.12531 100.0 -0.696
|
||||||
|
53 129 * I iodine 3.5 +0.74886 0.0 -0.488
|
||||||
|
54 124 - Xe xenon 0.0 0.0 0.09 0
|
||||||
|
54 126 - Xe xenon 0.0 0.0 0.09 0
|
||||||
|
54 128 - Xe xenon 0.0 0.0 1.92 0
|
||||||
|
54 129 - Xe xenon 0.5 -1.55595 26.44 0
|
||||||
|
54 130 - Xe xenon 0.0 0.0 4.08 0
|
||||||
|
54 131 - Xe xenon 1.5 +0.461 21.18 -0.114
|
||||||
|
54 132 - Xe xenon 0.0 0.0 26.89 0
|
||||||
|
54 134 - Xe xenon 0.0 0.0 10.44 0
|
||||||
|
54 136 - Xe xenon 0.0 0.0 8.87 0
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
% sixth period, third row transition metals, rare earths
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
55 133 - Cs caesium 3.5 +0.7377214 100.0 -0.00343
|
||||||
|
55 134 * Cs caesium 4.0 +0.74843 0.0 +0.37
|
||||||
|
55 135 * Cs caesium 3.5 +0.78069 0.0 +0.048
|
||||||
|
55 137 * Cs caesium 3.5 +0.81466 0.0 +0.048
|
||||||
|
56 130 - Ba barium 0.0 0.0 0.106 0
|
||||||
|
56 132 - Ba barium 0.0 0.0 0.101 0
|
||||||
|
56 133 * Ba barium 0.5 -1.5433 0.0 0
|
||||||
|
56 134 - Ba barium 0.0 0.0 2.417 0
|
||||||
|
56 135 - Ba barium 1.5 +0.55863 6.592 +0.160
|
||||||
|
56 136 - Ba barium 0.0 0.0 7.854 0
|
||||||
|
56 137 - Ba barium 1.5 +0.62491 11.232 +0.245
|
||||||
|
56 138 - Ba barium 0.0 0.0 71.698 0
|
||||||
|
57 137 * La lanthanum 3.5 +0.7714 0.0 +0.21
|
||||||
|
57 138 - La lanthanum 5.0 +0.742729 0.090 +0.39
|
||||||
|
57 139 - La lanthanum 3.5 +0.795156 99.910 +0.200
|
||||||
|
58 136 - Ce cerium 0.0 0.0 0.185 0
|
||||||
|
58 138 - Ce cerium 0.0 0.0 0.251 0
|
||||||
|
58 140 - Ce cerium 0.0 0.0 88.450 0
|
||||||
|
58 142 - Ce cerium 0.0 0.0 11.114 0
|
||||||
|
59 141 - Pr praesodymium 2.5 +1.7102 100.0 -0.077
|
||||||
|
60 142 - Nd neodymium 0.0 0.0 27.2 0
|
||||||
|
60 143 - Nd neodymium 3.5 -0.3043 12.2 -0.61
|
||||||
|
60 144 - Nd neodymium 0.0 0.0 23.8 0
|
||||||
|
60 145 - Nd neodymium 3.5 -0.187 8.3 -0.314
|
||||||
|
60 146 - Nd neodymium 0.0 0.0 17.2 0
|
||||||
|
60 148 - Nd neodymium 0.0 0.0 5.7 0
|
||||||
|
60 150 - Nd neodymium 0.0 0.0 5.6 0
|
||||||
|
61 147 * Pm promethium 3.5 +0.737 0.0 +0.74
|
||||||
|
62 144 - Sm samarium 0.0 0.0 3.07 0
|
||||||
|
62 147 - Sm samarium 3.5 -0.232 14.99 -0.26
|
||||||
|
62 148 - Sm samarium 0.0 0.0 11.24 0
|
||||||
|
62 149 - Sm samarium 3.5 -0.1908 13.82 +0.078
|
||||||
|
62 150 - Sm samarium 0.0 0.0 7.38 0
|
||||||
|
62 151 * Sm samarium 2.5 +0.1444 0.0 +0.71
|
||||||
|
62 152 - Sm samarium 0.0 0.0 26.75 0
|
||||||
|
62 154 - Sm samarium 0.0 0.0 22.75 0
|
||||||
|
63 151 - Eu europium 2.5 +1.3887 47.81 +0.903
|
||||||
|
63 152 * Eu europium 3.0 -0.6467 0.0 +2.72
|
||||||
|
63 153 - Eu europium 2.5 +0.6134 52.19 +2.41
|
||||||
|
63 154 * Eu europium 3.0 -0.6683 0.0 +2.85
|
||||||
|
63 155 * Eu europium 2.5 +0.608 0.0 +2.5
|
||||||
|
64 152 - Gd gadolinium 0.0 0.0 0.20 0
|
||||||
|
64 154 - Gd gadolinium 0.0 0.0 2.18 0
|
||||||
|
64 155 - Gd gadolinium 1.5 -0.1715 14.80 +1.27
|
||||||
|
64 156 - Gd gadolinium 0.0 0.0 20.47 0
|
||||||
|
64 157 - Gd gadolinium 1.5 -0.2265 15.65 +1.35
|
||||||
|
64 158 - Gd gadolinium 0.0 0.0 24.84 0
|
||||||
|
64 160 - Gd gadolinium 0.0 0.0 21.86 0
|
||||||
|
65 157 * Tb terbium 1.5 +1.34 0.0 +1.40
|
||||||
|
65 159 - Tb terbium 1.5 +1.343 100.0 +1.432
|
||||||
|
65 160 * Tb terbium 3.0 +0.5967 0.0 +3.85
|
||||||
|
66 156 - Dy dysprosium 0.0 0.0 0.06 0
|
||||||
|
66 158 - Dy dysprosium 0.0 0.0 0.10 0
|
||||||
|
66 160 - Dy dysprosium 0.0 0.0 2.34 0
|
||||||
|
66 161 - Dy dysprosium 2.5 -0.192 18.91 +2.51
|
||||||
|
66 162 - Dy dysprosium 0.0 0.0 25.51 0
|
||||||
|
66 163 - Dy dysprosium 2.5 +0.269 24.90 +2.65
|
||||||
|
66 164 - Dy dysprosium 0.0 0.0 28.18 0
|
||||||
|
67 165 - Ho holmium 3.5 +1.668 100.0 +3.58
|
||||||
|
68 162 - Er erbium 0.0 0.0 0.14 0
|
||||||
|
68 164 - Er erbium 0.0 0.0 1.61 0
|
||||||
|
68 166 - Er erbium 0.0 0.0 33.61 0
|
||||||
|
68 167 - Er erbium 3.5 -0.1611 22.93 +3.57
|
||||||
|
68 168 - Er erbium 0.0 0.0 26.78 0
|
||||||
|
68 170 - Er erbium 0.0 0.0 14.93 0
|
||||||
|
69 169 - Tm thulium 0.5 -0.462 100.0 0
|
||||||
|
69 171 * Tm thulium 0.5 -0.456 0.0 0
|
||||||
|
70 168 - Yb ytterbium 0.0 0.0 0.13 0
|
||||||
|
70 170 - Yb ytterbium 0.0 0.0 3.04 0
|
||||||
|
70 171 - Yb ytterbium 0.5 +0.98734 14.28 0
|
||||||
|
70 172 - Yb ytterbium 0.0 0.0 21.83 0
|
||||||
|
70 173 - Yb ytterbium 2.5 -0.2592 16.13 +2.80
|
||||||
|
70 174 - Yb ytterbium 0.0 0.0 31.83 0
|
||||||
|
70 176 - Yb ytterbium 0.0 0.0 12.76 0
|
||||||
|
71 173 * Lu lutetium 3.5 +0.6517 0.0 +3.53
|
||||||
|
71 174 * Lu lutetium 1.0 +1.988 0.0 +0.773
|
||||||
|
71 175 - Lu lutetium 3.5 +0.6378 97.41 +3.49
|
||||||
|
71 176 - Lu lutetium 7.0 +0.4517 2.59 +4.92
|
||||||
|
72 174 - Hf hafnium 0.0 0.0 0.16 0
|
||||||
|
72 176 - Hf hafnium 0.0 0.0 5.26 0
|
||||||
|
72 177 - Hf hafnium 3.5 +0.2267 18.60 +3.37
|
||||||
|
72 178 - Hf hafnium 0.0 0.0 27.28 0
|
||||||
|
72 179 - Hf hafnium 4.5 -0.1424 13.62 +3.79
|
||||||
|
72 180 - Hf hafnium 0.0 0.0 35.08 0
|
||||||
|
73 180 - Ta tantalum 9.0 0.5361 0.012 +4.80
|
||||||
|
73 181 - Ta tantalum 3.5 +0.67729 99.988 +3.17
|
||||||
|
74 180 - W tungsten 0.0 0.0 0.12 0
|
||||||
|
74 182 - W tungsten 0.0 0.0 26.50 0
|
||||||
|
74 183 - W tungsten 0.5 +0.2355695 14.31 0
|
||||||
|
74 184 - W tungsten 0.0 0.0 30.64 0
|
||||||
|
74 186 - W tungsten 0.0 0.0 28.43 0
|
||||||
|
75 185 - Re rhenium 2.5 +1.2748 37.40 +2.18
|
||||||
|
75 187 - Re rhenium 2.5 +1.2879 62.60 +2.07
|
||||||
|
76 184 - Os osmium 0.0 0.0 0.02 0
|
||||||
|
76 186 - Os osmium 0.0 0.0 1.59 0
|
||||||
|
76 187 - Os osmium 0.5 +0.1293038 1.96 0
|
||||||
|
76 188 - Os osmium 0.0 0.0 13.24 0
|
||||||
|
76 189 - Os osmium 1.5 +0.439956 16.15 +0.86
|
||||||
|
76 190 - Os osmium 0.0 0.0 26.26 0
|
||||||
|
76 192 - Os osmium 0.0 0.0 40.78 0
|
||||||
|
77 191 - Ir iridium 1.5 +0.1005 37.3 +0.816
|
||||||
|
77 193 - Ir iridium 1.5 +0.1091 62.7 +0.751
|
||||||
|
78 190 - Pt platinum 0.0 0.0 0.014 0
|
||||||
|
78 192 - Pt platinum 0.0 0.0 0.784 0
|
||||||
|
78 194 - Pt platinum 0.0 0.0 32.967 0
|
||||||
|
78 195 - Pt platinum 0.5 +1.2190 33.832 0
|
||||||
|
78 196 - Pt platinum 0.0 0.0 25.242 0
|
||||||
|
78 198 - Pt platinum 0.0 0.0 7.163 0
|
||||||
|
79 197 - Au gold 1.5 +0.097164 100.0 +0.547
|
||||||
|
80 196 - Hg mercury 0.0 0.0 0.15 0
|
||||||
|
80 198 - Hg mercury 0.0 0.0 9.97 0
|
||||||
|
80 199 - Hg mercury 0.5 +1.011771 16.87 0
|
||||||
|
80 200 - Hg mercury 0.0 0.0 23.10 0
|
||||||
|
80 201 - Hg mercury 1.5 -0.373484 13.18 +0.387
|
||||||
|
80 202 - Hg mercury 0.0 0.0 29.86 0
|
||||||
|
80 204 - Hg mercury 0.0 0.0 6.87 0
|
||||||
|
81 203 - Tl thallium 0.5 +3.24451574 29.524 0
|
||||||
|
81 204 * Tl thallium 2.0 +0.045 0.0 NaN
|
||||||
|
81 205 - Tl thallium 0.5 +3.2764292 70.476 0
|
||||||
|
82 204 - Pb lead 0.0 0.0 1.4 0
|
||||||
|
82 206 - Pb lead 0.0 0.0 24.1 0
|
||||||
|
82 207 - Pb lead 0.5 +1.18512 22.1 0
|
||||||
|
82 208 - Pb lead 0.0 0.0 52.4 0
|
||||||
|
83 207 * Bi bismuth 4.5 +0.9092 0.0 -0.76
|
||||||
|
83 209 - Bi bismuth 4.5 +0.9134 100.0 -0.516
|
||||||
|
84 209 * Po polonium 0.5 +1.5 0.0 0
|
||||||
|
85 0 * At astatine -1.0 0.0 0.0 0
|
||||||
|
86 0 * Rn radon -1.0 0.0 0.0 0
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
% seventh period, rare earths
|
||||||
|
%--------------------------------------------------------------
|
||||||
|
87 0 * Fr francium -1.0 0.0 0.0 0
|
||||||
|
88 0 * Ra radium -1.0 0.0 0.0 0
|
||||||
|
89 227 * Ac actinium 1.5 +0.73 0.0 +1.7
|
||||||
|
90 229 * Th thorium 2.5 +0.18 0.0 +4.3
|
||||||
|
90 232 - Th thorium 0.0 0.0 100.0 0
|
||||||
|
91 0 - Pa protactinium -1.0 0.0 100.0 0
|
||||||
|
92 234 * U uranium 0.0 0.0 0.0055 0
|
||||||
|
92 235 * U uranium 3.5 -0.109 0.7200 +4.936
|
||||||
|
92 238 * U uranium 0.0 0.0 99.2745 0
|
||||||
|
93 237 * Np neptunium 2.5 +1.256 0.0 +3.87
|
||||||
|
94 239 * Pu plutonium 0.5 +0.406 0.0 0
|
||||||
|
95 243 * Am americium 2.5 +0.6 0.0 +2.86
|
||||||
|
96 0 * Cm curium -1.0 0.0 0.0 0
|
||||||
|
97 0 * Bk berkelium -1.0 0.0 0.0 0
|
||||||
|
98 0 * Cf californium -1.0 0.0 0.0 0
|
||||||
|
99 0 * Es einsteinium -1.0 0.0 0.0 0
|
||||||
|
100 0 * Fm fermium -1.0 0.0 0.0 0
|
||||||
|
101 0 * Md mendelevium -1.0 0.0 0.0 0
|
||||||
|
102 0 * No nobelium -1.0 0.0 0.0 0
|
||||||
|
103 0 * Lr lawrencium -1.0 0.0 0.0 0
|
||||||
|
104 0 * Rf rutherfordium -1.0 0.0 0.0 0
|
||||||
|
105 0 * Db dubnium -1.0 0.0 0.0 0
|
||||||
|
106 0 * Sg seaborgium -1.0 0.0 0.0 0
|
||||||
|
107 0 * Bh bohrium -1.0 0.0 0.0 0
|
||||||
|
108 0 * Hs hassium -1.0 0.0 0.0 0
|
||||||
|
109 0 * Mt meitnerium -1.0 0.0 0.0 0
|
||||||
|
110 0 * Ds darmstadtium -1.0 0.0 0.0 0
|
||||||
|
111 0 * Rg roentgenium -1.0 0.0 0.0 0
|
||||||
|
112 0 * Cn copernicium -1.0 0.0 0.0 0
|
||||||
|
113 0 * Nh nihonium -1.0 0.0 0.0 0
|
||||||
|
114 0 * Fl flerovium -1.0 0.0 0.0 0
|
||||||
|
115 0 * Mc moscovium -1.0 0.0 0.0 0
|
||||||
|
116 0 * Lv livermorium -1.0 0.0 0.0 0
|
||||||
|
117 0 * Ts tennessine -1.0 0.0 0.0 0
|
||||||
|
118 0 * Og oganesson -1.0 0.0 0.0 0
|
||||||
73
nmrisotopes.py
Executable file
73
nmrisotopes.py
Executable file
@ -0,0 +1,73 @@
|
|||||||
|
#!/usr/bin/env python3
|
||||||
|
import pandas as pd
|
||||||
|
import argparse
|
||||||
|
import re
|
||||||
|
|
||||||
|
parser = argparse.ArgumentParser()
|
||||||
|
parser.add_argument("--source", "-s", metavar=("f0(MHz)", "nuc1(i.e. 1H)"), nargs=2)
|
||||||
|
parser.add_argument("--dest", "-d", metavar="nuc2(i.e. 7Li) nucl3 ...", nargs="+")
|
||||||
|
parser.add_argument("--near", "-n", metavar="RANGE", type=float)
|
||||||
|
|
||||||
|
args = parser.parse_args()
|
||||||
|
|
||||||
|
nuclear_magneton = 7.62259328 # MHz/T
|
||||||
|
isotopes = pd.read_table('isotopetable.dat', comment="%", delim_whitespace=" ")
|
||||||
|
isotopes["gamma in MHz/T"] = isotopes["gn"] * nuclear_magneton
|
||||||
|
isotopes["stable"] = isotopes["stable"].replace(["-", "*"], ["yes","no"])
|
||||||
|
isotopes["name"] = isotopes["name"].map(lambda x : x.capitalize() )
|
||||||
|
|
||||||
|
pd.set_option("display.precision", 3)
|
||||||
|
|
||||||
|
if args.source:
|
||||||
|
f0, nuc1 = args.source
|
||||||
|
try:
|
||||||
|
f0 = float(f0)
|
||||||
|
except:
|
||||||
|
raise ValueError("f0 is not a number")
|
||||||
|
try:
|
||||||
|
nuc1_n, nuc1_name = re.findall(r"(\d+)(\D+)", nuc1)[0]
|
||||||
|
nuc1_data = isotopes.query(f'symbol == "{nuc1_name}" & nucleons == {nuc1_n}')
|
||||||
|
if nuc1_data.empty:
|
||||||
|
raise IndexError("Isotope not in database", nuc1)
|
||||||
|
else:
|
||||||
|
nuc1_gamma = nuc1_data["gamma in MHz/T"]
|
||||||
|
except:
|
||||||
|
raise ValueError
|
||||||
|
# input OK calculate now B0 and the Larmor freq. of the other nuclei
|
||||||
|
print("Source")
|
||||||
|
isotopes["B0 in T"] = f0/float(nuc1_gamma)
|
||||||
|
isotopes["f0 in MHz"] = isotopes["gamma in MHz/T"] * (f0/float(nuc1_gamma))
|
||||||
|
nuc1_data = isotopes.query(f'symbol == "{nuc1_name}" & nucleons == {nuc1_n}')
|
||||||
|
print(nuc1_data.to_markdown())
|
||||||
|
|
||||||
|
if args.dest:
|
||||||
|
nuc_loc = []
|
||||||
|
for nuc in args.dest:
|
||||||
|
try:
|
||||||
|
nuc_n, nuc_name = re.findall(r"(\d+)(\D+)", nuc)[0]
|
||||||
|
_nuc_data = isotopes.query(f'symbol == "{nuc_name}" & nucleons == {nuc_n}')
|
||||||
|
if _nuc_data.empty:
|
||||||
|
# no isotope was found
|
||||||
|
raise IndexError("Isotope not in database", nuc)
|
||||||
|
elif _nuc_data.shape[0] > 1:
|
||||||
|
# more than one was found (should not happen ever)
|
||||||
|
raise IndexError("Multiple Isotopes in database, REALLY WEIRD ERROR", nuc)
|
||||||
|
else:
|
||||||
|
nuc_loc.append( int(_nuc_data.index.values))
|
||||||
|
nuc_gamma = _nuc_data["gamma in MHz/T"]
|
||||||
|
except:
|
||||||
|
raise ValueError
|
||||||
|
print("Destination")
|
||||||
|
print(isotopes.loc[nuc_loc].to_markdown())
|
||||||
|
|
||||||
|
if args.near:
|
||||||
|
near_data = isotopes.query(f'{f0 - args.near} <= `f0 in MHz` <= {f0 + args.near}')
|
||||||
|
print(f"Nearby nuclei (+/- {args.near} MHz ")
|
||||||
|
print(near_data.sort_values(by="f0 in MHz").to_markdown())
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user