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Fix periodic module tests #121

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merged 5 commits into from
Nov 20, 2024
Merged

Fix periodic module tests #121

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63cfcb4
Addition of dipole polarizability data for isolated atoms
alejandragallego-M Aug 7, 2024
f8cad07
Fix periodic module tests after update of atomic polarizability data.
gabrielasd Oct 10, 2024
ccacc1d
Add small corrections to data headers
marco-2023 Nov 20, 2024
0feeed6
Merge branch 'master' into elements_set
marco-2023 Nov 20, 2024
17fbba3
Update polarizability data for NIST tests
marco-2023 Nov 20, 2024
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3 changes: 2 additions & 1 deletion atomdb/data/data_info.csv
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Expand Up @@ -16,7 +16,8 @@ at_radius,atomic radius,wc,Waber-Cromer atomic radius,"J. T. Waber and D. T. Cro
at_radius,atomic radius,cr,Clementi-Raimondi atomic radius,"E. Clementi, D. L. Raimondi, W. P. Reinhardt, J. Chem. Phys. 47, 1300 (1967)",http://dx.doi.org/10.1063/1.1712084,
eneg,Electronegativity,pauling,Pauling electronegativity,"A. L. Allred, J. Inorg. Nuc. Chem. 17, 215 (1961)",http://dx.doi.org/10.1016/0022-1902(61)80142-5,
pold,Isolated atom dipole polarizability,crc,Isolated atom dipole polarizability,"CRC Handbook of Chemistry and Physics (CRC, Boca Raton, FL, 2003).",,"If multiple values were present in the CRC book, the value used in Erin's postg code is taken"
pold,Isolated atom dipole polarizability,chu,Isolated atom dipole polarizability,"X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nA.D. Buckingham, K.L. Clarke, Chem. Phys. Lett. 57(3), 321--325 (1978)\nhttp://dx.doi.org/10.1016/0009-2614(78)85517-1"
pold,Isolated atom dipole polarizability,chu,Isolated atom dipole polarizability,"X. Chu, A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nA.D. Buckingham, K.L. Clarke, Chem. Phys. Lett. 57(3), 321--325 (1978)\nhttp://dx.doi.org/10.1016/0009-2614(78)85517-1"
pold,Isolated atom dipole polarizability,sn,Isolated atom dipole polarizability,"Schwerdtfeger, P., Nagle, J. K. (2018). Molecular Physics, 117(9-12), 1200-1225.",https://doi.org/10.1080/00268976.2018.1535143,For Lv no value currently available
c6,Isolated atom C6 dispersion coefficients,chu,Isolated atom C6 dispersion coefficients,"X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nK. T. Tang, J. M. Norbeck and P. R. Certain, J. Chem. Phys. 64, 3063 (1976)\nhttp://dx.doi.org/10.1063/1.432569"
mass,Atomic mass,stb,IUPAC atomic mass (or weight for the chemists),"Thomas Prohaska et. al. Pure Appl. Chem. 2022, 94",https://doi.org/10.1515/pac-2019-0603,"For Tc, Pm, Po - Ac, Np, Pu, Am-Og the mass of the most abundant isotope or with longer half-life taken from https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl"
mass,Atomic mass,nist,NIST atomic mass,,https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl,Mass of the most common isotope
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