Open vaitkus opened 1 year ago
Also, scattering lengths are isotope-specific.
Can/should we give a listing for all isotopes? Can we even denote isotopes in the current atom symbol notation?
.
For completeness, these are the values that TOPAS uses: (the link is dead. Wayback has a copy: https://web.archive.org/web/20060924043313/http://www.ccp14.ac.uk/ccp/web-mirrors/neutrons/n-scatter/n-lengths/LIST~1.HTM)
/*
Scattering lengths from:
http://www.ccp14.ac.uk/ccp/web-mirrors/neutrons/n-scatter/n-lengths/LIST~1.HTM
*/
neutron {
H -0.3739
1H -0.37406
2H 0.6671 D 0.6671
3H 0.4792
He 0.326
3He 0.574
4He 0.326
Li -0.19
6Li 0.2
7Li -0.222
Be 0.779
B 0.53
10B -0.01
11B 0.665
C 0.6646
12C 0.66511
13C 0.619
N 0.936
14N 0.937
15N 0.644
O 0.5803
16O 0.5803
17O 0.578
18O 0.584
F 0.5654
Ne 0.4566
20Ne 0.4631
21Ne 0.666
22Ne 0.387
Na 0.363
Mg 0.5375
24Mg 0.566
25Mg 0.362
26Mg 0.489
Al 0.3449
Si 0.41491
28Si 0.4107
29Si 0.47
30Si 0.458
P 0.513
S 0.2847
32S 0.2804
33S 0.474
34S 0.348
36S 0.3
Cl 0.9577
35Cl 1.165
37Cl 0.308
Ar 0.1909
36Ar 2.49
38Ar 0.35
40Ar 0.183
K 0.367
39K 0.374
40K 0.3
41K 0.269
Ca 0.47
40Ca 0.48
42Ca 0.336
43Ca -0.156
44Ca 0.142
46Ca 0.36
48Ca 0.039
Sc 1.229
Ti -0.3438
46Ti 0.493
47Ti 0.363
48Ti -0.608
49Ti 0.104
50Ti 0.618
V -0.03824
50V 0.76
51V -0.0402
Cr 0.3635
50Cr -0.45
52Cr 0.492
53Cr -0.42
54Cr 0.455
Mn -0.373
Fe 0.945
54Fe 0.42
56Fe 0.994
57Fe 0.23
58Fe 1.5
Co 0.249
Ni 1.03
58Ni 1.44
60Ni 0.28
61Ni 0.76
62Ni -0.87
64Ni -0.037
Cu 0.7718
63Cu 0.643
65Cu 1.061
Zn 0.568
64Zn 0.522
66Zn 0.597
67Zn 0.756
68Zn 0.603
70Zn 0.6
Ga 0.7288
69Ga 0.788
71Ga 0.64
Ge 0.8185
70Ge 1
72Ge 0.851
73Ge 0.502
74Ge 0.758
76Ge 0.82
As 0.658
Se 0.797
74Se 0.08
76Se 1.22
77Se 0.825
78Se 0.824
80Se 0.748
82Se 0.634
Br 0.6795
79Br 0.68
81Br 0.679
Kr 0.781
86Kr 0.81
Rb 0.709
85Rb 0.703
87Rb 0.723
Sr 0.702
84Sr 0.7
86Sr 0.567
87Sr 0.74
88Sr 0.715
Y 0.775
Zr 0.716
90Zr 0.64
91Zr 0.87
92Zr 0.74
94Zr 0.82
96Zr 0.55
Nb 0.7054
Mo 0.6715
92Mo 0.691
94Mo 0.68
95Mo 0.691
96Mo 0.62
97Mo 0.724
98Mo 0.658
100Mo 0.673
Tc 0.68
Ru 0.703
Rh 0.588
Pd 0.591
102Pd 0.77
104Pd 0.77
105Pd 0.55
106Pd 0.64
108Pd 0.41
110Pd 0.77
Ag 0.5922
107Ag 0.7555
109Ag 0.4165
Cd 0.487
106Cd 0.5
108Cd 0.54
110Cd 0.59
111Cd 0.65
112Cd 0.64
113Cd -0.8
114Cd 0.75
116Cd 0.63
In 0.4065
113In 0.539
115In 0.401
Sn 0.6225
112Sn 0.6
114Sn 0.62
115Sn 0.6
116Sn 0.593
117Sn 0.648
118Sn 0.607
119Sn 0.612
120Sn 0.649
122Sn 0.574
124Sn 0.597
Sb 0.557
121Sb 0.571
123Sb 0.538
Te 0.58
120Te 0.53
122Te 0.38
123Te -0.005
124Te 0.796
125Te 0.502
126Te 0.556
128Te 0.589
130Te 0.602
I 0.528
Xe 0.492
Cs 0.542
Ba 0.507
130Ba -0.36
132Ba 0.78
134Ba 0.57
135Ba 0.467
136Ba 0.491
137Ba 0.683
138Ba 0.484
La 0.824
138La 0.8
139La 0.824
Ce 0.484
136Ce 0.58
138Ce 0.67
140Ce 0.484
142Ce 0.475
Pr 0.458
Nd 0.769
142Nd 0.77
143Nd 1.4
144Nd 0.28
145Nd 1.4
146Nd 0.87
148Nd 0.57
150Nd 0.53
Pm 1.26
Sm 0.08
144Sm -0.3
147Sm 1.4
148Sm -0.3
149Sm -1.92
150Sm 1.4
152Sm -0.5
154Sm 0.93
Eu 0.722
151Eu 0.613
153Eu 0.822
Gd 0.65
152Gd 1
154Gd 1
155Gd 0.6
156Gd 0.63
157Gd -0.114
158Gd 0.9
160Gd 0.915
Tb 0.738
Dy 1.69
156Dy 0.61
158Dy 0.6
160Dy 0.67
161Dy 1.03
162Dy -0.14
163Dy 0.5
164Dy 4.94
Ho 0.801
Er 0.779
162Er 0.88
164Er 0.82
166Er 1.06
167Er 0.3
168Er 0.74
170Er 0.96
Tm 0.707
Yb 1.243
168Yb -0.407
170Yb 0.677
171Yb 0.966
172Yb 0.943
173Yb 0.956
174Yb 1.93
176Yb 0.872
Lu 0.721
175Lu 0.724
176Lu 0.61
Hf 0.77
174Hf 1.09
176Hf 0.661
177Hf 0.08
178Hf 0.59
179Hf 0.746
180Hf 1.32
Ta 0.691
180Ta 0.7
181Ta 0.691
W 0.486
180W 0.5
182W 0.697
183W 0.653
184W 0.748
186W -0.072
Re 0.92
185Re 0.9
187Re 0.93
Os 1.07
186Os 1.16
187Os 1
188Os 0.76
189Os 1.07
190Os 1.1
192Os 1.15
Ir 1.06
Pt 0.96
190Pt 0.9
192Pt 0.99
194Pt 1.055
195Pt 0.883
196Pt 0.989
198Pt 0.78
Au 0.763
Hg 1.2692
196Hg 3.03
199Hg 1.69
Tl 0.8776
203Tl 0.699
205Tl 0.952
Pb 0.9405
204Pb 0.99
206Pb 0.922
207Pb 0.928
208Pb 0.95
Bi 0.8532
Ra 1
Th 1.031
Pa 0.91
U 0.8417
233U 1.01
234U 1.24
235U 1.047
238U 0.8402
Np 1.055
238Pu 1.41
239Pu 0.77
240Pu 0.35
242Pu 0.81
Am 0.83
244Cm 0.95
246Cm 0.93
248Cm 0.77
}
I will see if I can find the original source of these numbers. Note that the neutron scattering length table is not actually used by the main dictionary (yet).
Thank you. In case the data for other save frames was also provided in the same place, it would also be useful to get the references for the atomic radii and mass values.
The values in the tables agree with my 1992 ITVC edition, table 4.4.4.1. Well, at least the Mo discrepancy noted above by @vaitkus doesn't exist. The remaining issues are still present, of course. So I think we can conclude that 1992 ITVC table 4.4.4.1 is the source, plus some other source for Bk. My neutron "blue book" doesn't even have Bk.
We should obviously update the tables to properly include imaginary parts and isotopes from the latest IT tabulation.
The
length_neutron
save frame seemingly contains the bound coherent neutron scattering lengths of elements. However, it is not clear where this data were originally taken from. I have compared it with data from Table 4.4.4.1 in ITC Vol. C (2004) and there are some significant differences:templ_enum.cif
all values are given as real numbers (e.g. values for Sm are given as "0.80(2) - 1.65(2)i" and "4.2" respectively).templ_enum.cif
(e.g. for Po, At, Rn, Fr).templ_enum.cif
(e.g. for Bk and Cf).Since these values are (probably) intended to be used as defaults, it is quite important to track down the data source and explicitly record it in the
temp_enum.cif
file. This could be done by adding the_description.text
attribute or introducing a new attribute altogether (e.g._description.data_source
).