Iridium

Atomic Physics Library

Nuclide

This is a nuclide database meant to address two issues. The lack of any nuclide databases in Rust, and the generally limited and outdated information other databases have (frequently copying data from Wikipedia or T. Gray's periodic table, which are outdated in there own right). The current version of this library has data on 3584 nuclides in their ground-base states. The primary sources are NUBASE2020[8], the ENDSF[9], and various Nuclear Data Sheets. In cases of ambiguity, estimates are made by the author based on trends from the neighboring nuclides.

                                                   -Sory, J.A

Available Data

Electronegative Values predicted for the thermochemical electronega tivity, currently the best predictor of experimental values[1].
Pauling Electronegativity using the Pauling scale, mostly kept for completeness as the Pauling scale performs poorly in application [3].
Allen Electronegativity using the Allen scale[2]
Electron Affinities of the elements, in kilojoules/mol
Ionization Energies of all known electron configurations
Covalent Radii The covalent radii calculated from single[5], double[6] and triple[7] bonds
Van der Waal radii approximated in crystalline structures and isolated atoms. Unlike most libraries and databases which use Bondi’s approximations to the van der Waal radius, Batsanov’s approximations are used here [4].
Half-life, mean lifetime and decay constant for each nuclide.
Atomic mass, binding energy and mass defect for each nuclide.

Features

In addition to providing the previous information this library has some other features.

Simple modeling of decay including decay particle energies
Prediction of mass and binding energies of theorectical nuclides using the Duflo-Zuker 10-parameter mass model
Natural abundance fractions

Usage


 use ::Nuclide::{Nuclide,ChemElement,Isotope,::decay::TotalDecay};

   // Create mutable U-235 nuclide, mutable to permit decay. 

  let mut u235 = Nuclide::new("U-235").unwrap();

  // Or alternately 
  let mut u235 = "U-235".parse::<Nuclide>().unwrap();

   // Approximation ionization energy of U-235 +52 in kilojoules per mole 

   assert_eq!(u235.ionization_energies(52).unwrap(),283474.03313085996);

   // Model the decay over 5x10^20 seconds, total energy and particles are released 

   let (decay_energy, decay_particles) = u235.decay::<TotalDecay>(5E+20);

   assert_eq!(u235.to_string(), "Pb-206")

References

[1] Tantardini, C., Oganov, A.R. ”Thermochemical Electronegatives of the elements”. Nature Commu- nications 12, 2087 (2021).doi:10.1038/s41467-021-22429-0

[2] Allen, L.C. ”Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms”. Journal of the American Chemical Society. 111(25),1989. pp. 9003-9014. doi:10.1021/ja00207a003

[3] Lynne Reed Murphy, Terry L. Meek, A. Louis Allred, and Leland C. Allen. ”Evaluation and Test of Pauling’s Electronegativity Scale”. The Journal of Physical Chemistry. vol. 104 (24), 2000. pp. 5867-5871 doi:10.1021/jp000288e

[4] Batsanov, S.S. ”Van der Waals Radii of Elements”.Inorganic Materials Vol 37, 2001. pp. 871- 885.doi:10.1023/A:1011625728803

[5] Pyykkö, P., Atsumi, M. (2009). Molecular Single-Bond Covalent Radii for Elements 1-118. Chemistry A European Journal, 15(1), 186–197. doi:10.1002/chem.200800987

[6] Pyykkö, P., Atsumi, M. (2009). Molecular Double-Bond Covalent Radii for Elements Li–E112. Chem- istry - A European Journal, 15(46), 12770–12779. doi:10.1002/chem.200901472

[7] Pyykkö, P., Riedel, S., Patzschke, M. (2005). Triple-Bond Covalent Radii. Chemistry - A European Journal, 11(12), 3511–3520. doi:10.1002/chem.20040129

[8] Kondev, F.G et al. ”The NUBASE2020 evaluation of nuclear physics properties”. 2021 Chinese Phys. C45 030001

[9] Brookhaven National Laboratory. https://www.nndc.bnl.gov/ensdf/. Accessed Jul 16 2021.

JASory / Iridium

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