Barklem & Collet 2016 Data Ingestion
Barklem & Collet 2016 contains information for molecular formation that are useful for calculating number densities of molecules in stellar atmospheres.
This data ingestor by default grabs mirrored tables from the carsus-data-molecules-barklem2016 repository, though other destinations can be specified.
NOTE:
[1]:
from carsus.io.molecules.molecules import BarklemCollet2016Reader
[2]:
barklem_reader = BarklemCollet2016Reader()
Table information is parsed to a dataframe which can be accesed via the .vald attribute. The column information is described in https://articles.adsabs.harvard.edu/pdf/1995A%26AS..112..525P and is as follows:
The reader grabs four tables and parses them to dataframes. Namely, it parses atomic ionization energies, molecular dissociation energies, molecular equilibrium constants, and molecular partition functions.
[3]:
barklem_reader.ionization_energies
[carsus.io.molecules.molecules][ INFO] - Parsing Barklem & Collet 2016 from: https://raw.githubusercontent.com/tardis-sn/carsus-data-molecules-barklem2016/main/data/ (molecules.py:79)
[3]:
| Element | IE1 [eV] | IE2 [eV] | IE3 [eV] | |
|---|---|---|---|---|
| Atomic_Number | ||||
| 1 | H | 13.5984 | -1.000 | -1.000 |
| 2 | He | 24.5874 | 54.418 | -1.000 |
| 3 | Li | 5.3917 | 75.640 | 122.454 |
| 4 | Be | 9.3227 | 18.211 | 153.896 |
| 5 | B | 8.2980 | 25.155 | 37.931 |
| ... | ... | ... | ... | ... |
| 88 | Ra | 5.2784 | 10.147 | 31.000 |
| 89 | Ac | 5.3802 | 11.750 | 17.431 |
| 90 | Th | 6.3067 | 11.900 | 18.320 |
| 91 | Pa | 5.8900 | 11.900 | 19.000 |
| 92 | U | 6.1940 | 11.590 | 19.800 |
92 rows × 4 columns
[4]:
barklem_reader.dissociation_energies
[4]:
| Ion1 | Ion2 | H&H Energy [eV] | H&H Sigma [eV] | Luo Energy [eV] | Luo Sigma [eV] | G2 Energy [eV] | G2 Sigma [eV] | Adopted Energy [eV] | Adopted Sigma [eV] | |
|---|---|---|---|---|---|---|---|---|---|---|
| Molecule | ||||||||||
| H2 | H | H | 4.478130 | --- | 4.478007 | 0.000004 | --- | --- | 4.478007 | 0.000004 |
| Li2 | Li | Li | 1.046000 | --- | 1.049900 | --- | 1.124000 | --- | 1.049900 | --- |
| B2 | B | B | 3.020000 | --- | 2.802000 | --- | --- | --- | 2.802000 | --- |
| C2 | C | C | 6.210000 | --- | 6.371000 | 0.160000 | 6.401000 | --- | 6.371000 | 0.160000 |
| N2 | N | N | 9.759400 | --- | 9.753940 | 0.000900 | 9.705000 | --- | 9.753940 | 0.000900 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |
| GeSe | Se | Ge | 4.980000 | --- | 4.983000 | 0.017000 | --- | --- | 4.983000 | 0.017000 |
| KBr | Br | K | 3.910000 | --- | 3.890000 | 0.043000 | --- | --- | 3.890000 | 0.043000 |
| SiTe | Te | Si | 4.640000 | --- | 3.977000 | 0.087000 | --- | --- | 3.977000 | 0.087000 |
| GeTe | Te | Ge | 4.240000 | --- | 4.072000 | 0.035000 | --- | --- | 4.072000 | 0.035000 |
| KI | I | K | 3.310000 | --- | 3.300000 | 0.020000 | --- | --- | 3.300000 | 0.020000 |
291 rows × 10 columns
Equilibrium constants and partition functions are sampled at temperatures from 1e-5 to 1e4 K, as described in Barklem and Collet 2016.
[5]:
barklem_reader.equilibrium_constants
[5]:
| 0.00001 | 0.00010 | 0.00100 | 0.01000 | 0.10000 | 0.15000 | 0.20000 | 0.30000 | 0.50000 | 0.70000 | ... | 1500.00000 | 2000.00000 | 3000.00000 | 4000.00000 | 5000.00000 | 6000.00000 | 7000.00000 | 8000.00000 | 9000.00000 | 10000.00000 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Molecule | |||||||||||||||||||||
| H2 | -2.256870e+09 | -225687000.0 | -22568700.0 | -2256870.0 | -225685.0 | -150456.0 | -112841.0 | -75226.2 | -45134.0 | -32237.20 | ... | -4.50941 | -0.578773 | 3.391970 | 5.393640 | 6.59790 | 7.40150 | 7.97669 | 8.41000 | 8.74933 | 9.02320 |
| Li2 | -5.291390e+08 | -52913900.0 | -5291390.0 | -529139.0 | -52911.2 | -35272.7 | -26453.4 | -17634.0 | -10578.3 | -7554.39 | ... | 5.74130 | 6.669680 | 7.577480 | 8.027500 | 8.31687 | 8.54092 | 8.74276 | 8.94695 | 9.16483 | 9.39624 |
| B2 | -1.412180e+09 | -141218000.0 | -14121800.0 | -1412180.0 | -141216.0 | -94142.5 | -70605.9 | -47069.1 | -28239.5 | -20169.60 | ... | 1.26571 | 3.725950 | 6.208530 | 7.462810 | 8.22075 | 8.72849 | 9.09324 | 9.37007 | 9.59097 | 9.77654 |
| C2 | -3.210920e+09 | -321092000.0 | -32109200.0 | -3210920.0 | -321090.0 | -214059.0 | -160543.0 | -107027.0 | -64214.6 | -45866.10 | ... | -10.23760 | -4.807300 | 0.641634 | 3.376850 | 5.02489 | 6.12879 | 6.92105 | 7.51778 | 7.98355 | 8.35733 |
| N2 | -4.915890e+09 | -491589000.0 | -49158900.0 | -4915890.0 | -491585.0 | -327722.0 | -245790.0 | -163858.0 | -98312.5 | -70221.30 | ... | -21.41590 | -13.077300 | -4.704750 | -0.496084 | 2.04530 | 3.75526 | 4.99247 | 5.93537 | 6.68194 | 7.28996 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |
| GeSe | -2.511380e+09 | -251138000.0 | -25113800.0 | -2511380.0 | -251134.0 | -167421.0 | -125565.0 | -83708.0 | -50222.5 | -35871.50 | ... | -6.20701 | -1.839170 | 2.580750 | 4.826600 | 6.19361 | 7.11537 | 7.77900 | 8.27984 | 8.67304 | 8.99403 |
| KBr | -1.960520e+09 | -196052000.0 | -19605200.0 | -1960520.0 | -196048.0 | -130697.0 | -98021.7 | -65346.0 | -39205.4 | -28002.20 | ... | -3.55589 | -0.220820 | 3.134120 | 4.827280 | 5.86926 | 6.61359 | 7.21373 | 7.72999 | 8.18059 | 8.57306 |
| SiTe | -2.004370e+09 | -200437000.0 | -20043700.0 | -2004370.0 | -200433.0 | -133621.0 | -100214.0 | -66807.9 | -40082.6 | -28628.90 | ... | -2.91531 | 0.534329 | 4.033150 | 5.825470 | 6.92790 | 7.67944 | 8.22620 | 8.64257 | 8.97185 | 9.24224 |
| GeTe | -2.052250e+09 | -205225000.0 | -20522500.0 | -2052250.0 | -205221.0 | -136812.0 | -102608.0 | -68403.5 | -41039.8 | -29312.50 | ... | -3.30789 | 0.272089 | 3.904890 | 5.763160 | 6.90233 | 7.67480 | 8.23278 | 8.65444 | 8.98591 | 9.25764 |
| KI | -1.663170e+09 | -166317000.0 | -16631700.0 | -1663170.0 | -166313.0 | -110874.0 | -83154.0 | -55434.3 | -33258.3 | -23754.30 | ... | -1.67166 | 1.159090 | 4.002910 | 5.438360 | 6.32569 | 6.96714 | 7.49399 | 7.95547 | 8.36375 | 8.72302 |
291 rows × 42 columns
[6]:
barklem_reader.partition_functions
[6]:
| 0.00001 | 0.00010 | 0.00100 | 0.01000 | 0.10000 | 0.15000 | 0.20000 | 0.30000 | 0.50000 | 0.70000 | ... | 1500.00000 | 2000.00000 | 3000.00000 | 4000.00000 | 5000.00000 | 6000.00000 | 7000.00000 | 8000.00000 | 9000.00000 | 10000.00000 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Molecule | |||||||||||||||||||||
| H2 | 0.250000 | 0.250000 | 0.250000 | 0.250000 | 0.250000 | 0.250000 | 0.250000 | 0.250000 | 0.250000 | 0.250000 | ... | 9.41007 | 13.0843 | 22.2684 | 34.6011 | 5.076190e+01 | 7.115120e+01 | 9.587620e+01 | 124.852 | 157.911 | 194.871 |
| Li2 | 0.375000 | 0.375000 | 0.375000 | 0.375000 | 0.375000 | 0.375005 | 0.375124 | 0.378064 | 0.414917 | 0.495355 | ... | 3147.34000 | 5805.8200 | 15142.2000 | 31173.2000 | 5.448590e+04 | 8.545120e+04 | 1.246260e+05 | 172676.000 | 230246.000 | 297872.000 |
| B2 | 1.875000 | 1.875000 | 1.875000 | 1.875000 | 1.875000 | 1.875000 | 1.875000 | 1.875030 | 1.878280 | 1.898830 | ... | 2094.40000 | 3380.0200 | 6955.2600 | 11975.9000 | 1.861150e+04 | 2.707380e+04 | 3.758660e+04 | 50352.600 | 65534.300 | 83250.200 |
| C2 | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.000000 | ... | 1728.02000 | 3002.8400 | 6758.5200 | 12432.7000 | 2.039010e+04 | 3.098290e+04 | 4.457250e+04 | 61555.400 | 82379.000 | 107544.000 |
| N2 | 0.666667 | 0.666667 | 0.666667 | 0.666667 | 0.666667 | 0.666667 | 0.666667 | 0.666667 | 0.666677 | 0.666947 | ... | 294.92200 | 433.0910 | 789.9790 | 1258.4900 | 1.842330e+03 | 2.545150e+03 | 3.371350e+03 | 4327.340 | 5424.050 | 6680.470 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |
| GeSe | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.189590 | 1.493710 | 1.832090 | 2.534750 | 3.965470 | 5.404720 | ... | 34412.70000 | 59060.9000 | 129764.0000 | 231096.0000 | 3.664790e+05 | 5.409200e+05 | 7.612170e+05 | 1035680.000 | 1373560.000 | 1784420.000 |
| KBr | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.296090 | 1.681890 | 2.093080 | 2.935000 | 4.639000 | 6.349960 | ... | 75537.90000 | 135476.0000 | 321922.0000 | 617948.0000 | 1.044380e+06 | 1.612150e+06 | 2.321720e+06 | 3165260.000 | 4129640.000 | 5199270.000 |
| SiTe | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.296250 | 1.682170 | 2.093460 | 2.935590 | 4.639980 | 6.351320 | ... | 35231.70000 | 59604.7000 | 128059.0000 | 223473.0000 | 3.470030e+05 | 5.007860e+05 | 6.885790e+05 | 915880.000 | 1189470.000 | 1516650.000 |
| GeTe | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.476830 | 1.978830 | 2.498160 | 3.551040 | 5.672150 | 7.798670 | ... | 61591.50000 | 106650.0000 | 236391.0000 | 422636.0000 | 6.715710e+05 | 9.931800e+05 | 1.402380e+06 | 1918290.000 | 2562110.000 | 3354910.000 |
| KI | 1.000000 | 1.000000 | 1.000000 | 1.000000 | 1.549050 | 2.093720 | 2.653750 | 3.786740 | 6.066760 | 8.351800 | ... | 113418.00000 | 203747.0000 | 483831.0000 | 927859.0000 | 1.570380e+06 | 2.432910e+06 | 3.521270e+06 | 4828320.000 | 6338480.000 | 8032000.000 |
291 rows × 42 columns
[ ]: