{ "cells": [ { "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ "## Barklem & Collet 2016 Data Ingestion\n", "[Barklem & Collet 2016](https://ui.adsabs.harvard.edu/abs/2016A%26A...588A..96B/abstract) contains information for molecular formation that are useful for calculating number densities of molecules in stellar atmospheres.\n", "\n", "This data ingestor by default grabs mirrored tables from the [carsus-data-molecules-barklem2016](https://github.com/tardis-sn/carsus-data-molecules-barklem2016) repository, though other destinations can be specified. " ] }, { "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ "**_NOTE:_** " ] }, { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "from carsus.io.molecules.molecules import BarklemCollet2016Reader" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [], "source": [ "barklem_reader = BarklemCollet2016Reader()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "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:\n", "\n", "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." ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[\u001b[1mcarsus.io.molecules.molecules\u001b[0m][ \u001b[1;37mINFO\u001b[0m] - Parsing Barklem & Collet 2016 from: https://raw.githubusercontent.com/tardis-sn/carsus-data-molecules-barklem2016/main/data/ (\u001b[1mmolecules.py\u001b[0m:79)\n" ] }, { "data": { "text/html": [ "
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ElementIE1 [eV]IE2 [eV]IE3 [eV]
Atomic_Number
1H13.5984-1.000-1.000
2He24.587454.418-1.000
3Li5.391775.640122.454
4Be9.322718.211153.896
5B8.298025.15537.931
...............
88Ra5.278410.14731.000
89Ac5.380211.75017.431
90Th6.306711.90018.320
91Pa5.890011.90019.000
92U6.194011.59019.800
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92 rows × 4 columns

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" ], "text/plain": [ " Element IE1 [eV] IE2 [eV] IE3 [eV]\n", "Atomic_Number \n", "1 H 13.5984 -1.000 -1.000\n", "2 He 24.5874 54.418 -1.000\n", "3 Li 5.3917 75.640 122.454\n", "4 Be 9.3227 18.211 153.896\n", "5 B 8.2980 25.155 37.931\n", "... ... ... ... ...\n", "88 Ra 5.2784 10.147 31.000\n", "89 Ac 5.3802 11.750 17.431\n", "90 Th 6.3067 11.900 18.320\n", "91 Pa 5.8900 11.900 19.000\n", "92 U 6.1940 11.590 19.800\n", "\n", "[92 rows x 4 columns]" ] }, "execution_count": 3, "metadata": {}, "output_type": "execute_result" } ], "source": [ "barklem_reader.ionization_energies" ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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Ion1Ion2H&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
H2HH4.478130---4.4780070.000004------4.4780070.000004
Li2LiLi1.046000---1.049900---1.124000---1.049900---
B2BB3.020000---2.802000---------2.802000---
C2CC6.210000---6.3710000.1600006.401000---6.3710000.160000
N2NN9.759400---9.7539400.0009009.705000---9.7539400.000900
.................................
GeSeSeGe4.980000---4.9830000.017000------4.9830000.017000
KBrBrK3.910000---3.8900000.043000------3.8900000.043000
SiTeTeSi4.640000---3.9770000.087000------3.9770000.087000
GeTeTeGe4.240000---4.0720000.035000------4.0720000.035000
KIIK3.310000---3.3000000.020000------3.3000000.020000
\n", "

291 rows × 10 columns

\n", "
" ], "text/plain": [ " Ion1 Ion2 H&H Energy [eV] H&H Sigma [eV] Luo Energy [eV] \\\n", "Molecule \n", "H2 H H 4.478130 --- 4.478007 \n", "Li2 Li Li 1.046000 --- 1.049900 \n", "B2 B B 3.020000 --- 2.802000 \n", "C2 C C 6.210000 --- 6.371000 \n", "N2 N N 9.759400 --- 9.753940 \n", "... ... ... ... ... ... \n", "GeSe Se Ge 4.980000 --- 4.983000 \n", "KBr Br K 3.910000 --- 3.890000 \n", "SiTe Te Si 4.640000 --- 3.977000 \n", "GeTe Te Ge 4.240000 --- 4.072000 \n", "KI I K 3.310000 --- 3.300000 \n", "\n", " Luo Sigma [eV] G2 Energy [eV] G2 Sigma [eV] Adopted Energy [eV] \\\n", "Molecule \n", "H2 0.000004 --- --- 4.478007 \n", "Li2 --- 1.124000 --- 1.049900 \n", "B2 --- --- --- 2.802000 \n", "C2 0.160000 6.401000 --- 6.371000 \n", "N2 0.000900 9.705000 --- 9.753940 \n", "... ... ... ... ... \n", "GeSe 0.017000 --- --- 4.983000 \n", "KBr 0.043000 --- --- 3.890000 \n", "SiTe 0.087000 --- --- 3.977000 \n", "GeTe 0.035000 --- --- 4.072000 \n", "KI 0.020000 --- --- 3.300000 \n", "\n", " Adopted Sigma [eV] \n", "Molecule \n", "H2 0.000004 \n", "Li2 --- \n", "B2 --- \n", "C2 0.160000 \n", "N2 0.000900 \n", "... ... \n", "GeSe 0.017000 \n", "KBr 0.043000 \n", "SiTe 0.087000 \n", "GeTe 0.035000 \n", "KI 0.020000 \n", "\n", "[291 rows x 10 columns]" ] }, "execution_count": 4, "metadata": {}, "output_type": "execute_result" } ], "source": [ "barklem_reader.dissociation_energies" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Equilibrium constants and partition functions are sampled at temperatures from 1e-5 to 1e4 K, as described in Barklem and Collet 2016." ] }, { "cell_type": "code", "execution_count": 5, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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0.000010.000100.001000.010000.100000.150000.200000.300000.500000.70000...1500.000002000.000003000.000004000.000005000.000006000.000007000.000008000.000009000.0000010000.00000
Molecule
H2-2.256870e+09-225687000.0-22568700.0-2256870.0-225685.0-150456.0-112841.0-75226.2-45134.0-32237.20...-4.50941-0.5787733.3919705.3936406.597907.401507.976698.410008.749339.02320
Li2-5.291390e+08-52913900.0-5291390.0-529139.0-52911.2-35272.7-26453.4-17634.0-10578.3-7554.39...5.741306.6696807.5774808.0275008.316878.540928.742768.946959.164839.39624
B2-1.412180e+09-141218000.0-14121800.0-1412180.0-141216.0-94142.5-70605.9-47069.1-28239.5-20169.60...1.265713.7259506.2085307.4628108.220758.728499.093249.370079.590979.77654
C2-3.210920e+09-321092000.0-32109200.0-3210920.0-321090.0-214059.0-160543.0-107027.0-64214.6-45866.10...-10.23760-4.8073000.6416343.3768505.024896.128796.921057.517787.983558.35733
N2-4.915890e+09-491589000.0-49158900.0-4915890.0-491585.0-327722.0-245790.0-163858.0-98312.5-70221.30...-21.41590-13.077300-4.704750-0.4960842.045303.755264.992475.935376.681947.28996
..................................................................
GeSe-2.511380e+09-251138000.0-25113800.0-2511380.0-251134.0-167421.0-125565.0-83708.0-50222.5-35871.50...-6.20701-1.8391702.5807504.8266006.193617.115377.779008.279848.673048.99403
KBr-1.960520e+09-196052000.0-19605200.0-1960520.0-196048.0-130697.0-98021.7-65346.0-39205.4-28002.20...-3.55589-0.2208203.1341204.8272805.869266.613597.213737.729998.180598.57306
SiTe-2.004370e+09-200437000.0-20043700.0-2004370.0-200433.0-133621.0-100214.0-66807.9-40082.6-28628.90...-2.915310.5343294.0331505.8254706.927907.679448.226208.642578.971859.24224
GeTe-2.052250e+09-205225000.0-20522500.0-2052250.0-205221.0-136812.0-102608.0-68403.5-41039.8-29312.50...-3.307890.2720893.9048905.7631606.902337.674808.232788.654448.985919.25764
KI-1.663170e+09-166317000.0-16631700.0-1663170.0-166313.0-110874.0-83154.0-55434.3-33258.3-23754.30...-1.671661.1590904.0029105.4383606.325696.967147.493997.955478.363758.72302
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291 rows × 42 columns

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" ], "text/plain": [ " 0.00001 0.00010 0.00100 0.01000 0.10000 \\\n", "Molecule \n", "H2 -2.256870e+09 -225687000.0 -22568700.0 -2256870.0 -225685.0 \n", "Li2 -5.291390e+08 -52913900.0 -5291390.0 -529139.0 -52911.2 \n", "B2 -1.412180e+09 -141218000.0 -14121800.0 -1412180.0 -141216.0 \n", "C2 -3.210920e+09 -321092000.0 -32109200.0 -3210920.0 -321090.0 \n", "N2 -4.915890e+09 -491589000.0 -49158900.0 -4915890.0 -491585.0 \n", "... ... ... ... ... ... \n", "GeSe -2.511380e+09 -251138000.0 -25113800.0 -2511380.0 -251134.0 \n", "KBr -1.960520e+09 -196052000.0 -19605200.0 -1960520.0 -196048.0 \n", "SiTe -2.004370e+09 -200437000.0 -20043700.0 -2004370.0 -200433.0 \n", "GeTe -2.052250e+09 -205225000.0 -20522500.0 -2052250.0 -205221.0 \n", "KI -1.663170e+09 -166317000.0 -16631700.0 -1663170.0 -166313.0 \n", "\n", " 0.15000 0.20000 0.30000 0.50000 0.70000 \\\n", "Molecule \n", "H2 -150456.0 -112841.0 -75226.2 -45134.0 -32237.20 \n", "Li2 -35272.7 -26453.4 -17634.0 -10578.3 -7554.39 \n", "B2 -94142.5 -70605.9 -47069.1 -28239.5 -20169.60 \n", "C2 -214059.0 -160543.0 -107027.0 -64214.6 -45866.10 \n", "N2 -327722.0 -245790.0 -163858.0 -98312.5 -70221.30 \n", "... ... ... ... ... ... \n", "GeSe -167421.0 -125565.0 -83708.0 -50222.5 -35871.50 \n", "KBr -130697.0 -98021.7 -65346.0 -39205.4 -28002.20 \n", "SiTe -133621.0 -100214.0 -66807.9 -40082.6 -28628.90 \n", "GeTe -136812.0 -102608.0 -68403.5 -41039.8 -29312.50 \n", "KI -110874.0 -83154.0 -55434.3 -33258.3 -23754.30 \n", "\n", " ... 1500.00000 2000.00000 3000.00000 4000.00000 \\\n", "Molecule ... \n", "H2 ... -4.50941 -0.578773 3.391970 5.393640 \n", "Li2 ... 5.74130 6.669680 7.577480 8.027500 \n", "B2 ... 1.26571 3.725950 6.208530 7.462810 \n", "C2 ... -10.23760 -4.807300 0.641634 3.376850 \n", "N2 ... -21.41590 -13.077300 -4.704750 -0.496084 \n", "... ... ... ... ... ... \n", "GeSe ... -6.20701 -1.839170 2.580750 4.826600 \n", "KBr ... -3.55589 -0.220820 3.134120 4.827280 \n", "SiTe ... -2.91531 0.534329 4.033150 5.825470 \n", "GeTe ... -3.30789 0.272089 3.904890 5.763160 \n", "KI ... -1.67166 1.159090 4.002910 5.438360 \n", "\n", " 5000.00000 6000.00000 7000.00000 8000.00000 9000.00000 \\\n", "Molecule \n", "H2 6.59790 7.40150 7.97669 8.41000 8.74933 \n", "Li2 8.31687 8.54092 8.74276 8.94695 9.16483 \n", "B2 8.22075 8.72849 9.09324 9.37007 9.59097 \n", "C2 5.02489 6.12879 6.92105 7.51778 7.98355 \n", "N2 2.04530 3.75526 4.99247 5.93537 6.68194 \n", "... ... ... ... ... ... \n", "GeSe 6.19361 7.11537 7.77900 8.27984 8.67304 \n", "KBr 5.86926 6.61359 7.21373 7.72999 8.18059 \n", "SiTe 6.92790 7.67944 8.22620 8.64257 8.97185 \n", "GeTe 6.90233 7.67480 8.23278 8.65444 8.98591 \n", "KI 6.32569 6.96714 7.49399 7.95547 8.36375 \n", "\n", " 10000.00000 \n", "Molecule \n", "H2 9.02320 \n", "Li2 9.39624 \n", "B2 9.77654 \n", "C2 8.35733 \n", "N2 7.28996 \n", "... ... \n", "GeSe 8.99403 \n", "KBr 8.57306 \n", "SiTe 9.24224 \n", "GeTe 9.25764 \n", "KI 8.72302 \n", "\n", "[291 rows x 42 columns]" ] }, "execution_count": 5, "metadata": {}, "output_type": "execute_result" } ], "source": [ "barklem_reader.equilibrium_constants" ] }, { "cell_type": "code", "execution_count": 6, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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GeSe1.0000001.0000001.0000001.0000001.1895901.4937101.8320902.5347503.9654705.404720...34412.7000059060.9000129764.0000231096.00003.664790e+055.409200e+057.612170e+051035680.0001373560.0001784420.000
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291 rows × 42 columns

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