GFALL Bugs

[wkerzendorf]

To be made into a conversion script.

[ssim]

In Si II:

level_number energy   g  metastable 
0              0.000000   2        True
1              0.035613   4        True
2              5.309535   2        True
3              5.322966   4        True
4              5.344700   6        True
5              6.857485   4       False
6              6.859448   6       False
7              8.121023   2       False
8              9.505292   2       False
9              9.836720   4       False
10             9.838768   6       False
11            10.066443   2       False
12            10.066443   2       False
13            10.073880   4       False
14            10.390118   2       False

...looks like levels 11 and 12 there are a duplicate (3s2 4p 2P 1/2 at 10.066443 eV)

...don't know why this is happening now - energies and g values look fine so don't know why it's not being matched?

[ssim]

In Si I:

level_number energy g metastable
0             0.000000  1        True
1             0.009561  3        True
2             0.027668  5        True
3             0.780958  5        True
4             1.908659  1        True
5             4.131904  5        True
6             4.920085  1       False
7             4.929647  3       False
8             4.953795  5       False
9             5.082346  3       False
10            5.613532  3       False
11            5.615693  5        True
12            5.615694  5        True
13            5.615694  5       False
14            5.619193  7       False
15            5.862476  3       False
16            5.870844  5       False
17            5.953730  3       False
18            5.963928  5       False
19            5.984010  7       False

... looks like 11, 12 and 13 are all duplicates (3s 3p3 3D2 at 5.6156942 eV) ... don't immediately see what this comes up but I note that might be small energy difference not being tolerated in matching?

[ssim]

In S I:

duplicate ground state?

level_number energy g metastable                 
0                     0   1        True
1                     0   5        True
2             0.0491046   3        True
3             0.0711223   1        True

...in this case I can see where it comes from directly:

line 108351 of my gfall.dat has:

   133.3758 -5.250 16.00       0.000  0.0 3p4 3P       74976.140  1.0 4d  5D      0.00  0.00  0.00GUES 0 0  0 0.000  0 0.000    0    0              0    0

I think that should just be J=2 not J=0.

[epassaro]

Ar II ground level has g = 2 and NIST g=4.

[epassaro]

He II ground level is missing.

[epassaro]

We talked with @marxwillia about these issues and we arrived to these conclusions.

• For ground Ar I and Si I ground states we have to fix the typos related to J value.

• For the Si I duplicated energy levels 11 & 12 we are not exactly sure. Diving into the gfall.dat file we found out that there are 14 matches for energy 81191.340 and only one for 81191.342 both with J=1/2. Configuration for these levels seems to be the same. How do we proceed?

Also see: https://physics.nist.gov/PhysRefData/Handbook/Tables/silicontable6.htm and: https://nbviewer.jupyter.org/gist/epassaro/dcb0d46397286f3c255fc8134021c956

@wkerzendorf @ssim

[marxwillia]

Just to clarify: I think that the 81191.342 value is a mistake, since it only appears in gfall.dat once, whereas 81191.340 appears 14 times. Both energies correspond to the exact same configuration (4p 2P, J=0.5).

[epassaro]

I summarized the situation in the following notebook.

[epassaro]

Using gfall.dat from Harvard server leads to a duplicated level in (8,3).

[ssim]

Here's another minor one, for anyone who eventually wants to go to heavy elements!

In W II, there's one line where it says the energy level with energy 46493.43 cm^-1 seems to have J = 4.7 rather than 4.5. That must be just a typo?

[s-rathi]

@epassaro I was working on this issue and found that the levels in (8,3) have the wrong J (total quantum number) designation. For the 2p^3 2D configuration, only two levels are possible 2D_{3/2} and 2D_{5/2}. However, in the GFALL data, there are three levels, 2D_{1/2}, 2D_{3/2} and 2D_{5/2}. The energies of 2D_{1/2} and 2D_{5/2} are same in GFALL data.

Furthermore, the energies of 2D_{3/2} and 2D_{5/2} are also interchanged. There is an error in transition lines, also. The GFALL data report transitions to 2D_{1/2}. According to GFALL energies, this will be 2D_{5/2}. However, it should be 2D_{3/2} to satisfy the selection rules for allowed dipole transitions.

I think this error needs to be addressed.