diff --git a/docs/source/api/mendeleev.cli.rst b/docs/source/api/mendeleev.cli.rst index caccff92..2cc6bb94 100644 --- a/docs/source/api/mendeleev.cli.rst +++ b/docs/source/api/mendeleev.cli.rst @@ -4,26 +4,9 @@ .. automodule:: mendeleev.cli - - - - - .. rubric:: Functions .. autosummary:: clielement - - - - - - - - - - - - - + \ No newline at end of file diff --git a/docs/source/api/mendeleev.db.rst b/docs/source/api/mendeleev.db.rst index dc2ba8ed..975b7cc5 100644 --- a/docs/source/api/mendeleev.db.rst +++ b/docs/source/api/mendeleev.db.rst @@ -4,11 +4,6 @@ .. automodule:: mendeleev.db - - - - - .. rubric:: Functions .. autosummary:: @@ -16,16 +11,4 @@ get_engine get_package_dbpath get_session - - - - - - - - - - - - - + \ No newline at end of file diff --git a/docs/source/api/mendeleev.econf.rst b/docs/source/api/mendeleev.econf.rst index 6c8d15ed..7aceec5e 100644 --- a/docs/source/api/mendeleev.econf.rst +++ b/docs/source/api/mendeleev.econf.rst @@ -4,11 +4,6 @@ .. automodule:: mendeleev.econf - - - - - .. rubric:: Functions .. autosummary:: @@ -20,21 +15,9 @@ subshell_capacity subshell_degeneracy - - - - .. rubric:: Classes .. autosummary:: ElectronicConfiguration - - - - - - - - - + \ No newline at end of file diff --git a/docs/source/api/mendeleev.electronegativity.rst b/docs/source/api/mendeleev.electronegativity.rst index f6d184cd..b27fa1ab 100644 --- a/docs/source/api/mendeleev.electronegativity.rst +++ b/docs/source/api/mendeleev.electronegativity.rst @@ -4,11 +4,6 @@ .. automodule:: mendeleev.electronegativity - - - - - .. rubric:: Functions .. autosummary:: @@ -22,16 +17,4 @@ mulliken nagle sanderson - - - - - - - - - - - - - + \ No newline at end of file diff --git a/docs/source/api/mendeleev.fetch.rst b/docs/source/api/mendeleev.fetch.rst index 488fe9d6..a2490dfe 100644 --- a/docs/source/api/mendeleev.fetch.rst +++ b/docs/source/api/mendeleev.fetch.rst @@ -4,18 +4,16 @@ .. automodule:: mendeleev.fetch - - - - - .. rubric:: Functions .. autosummary:: + add_plot_columns fetch_electronegativities fetch_ionic_radii fetch_ionization_energies fetch_neutral_data fetch_table - + get_app_data + get_zeff + \ No newline at end of file diff --git a/docs/source/api/mendeleev.mendeleev.rst b/docs/source/api/mendeleev.mendeleev.rst index 5bf33bd9..496577cf 100644 --- a/docs/source/api/mendeleev.mendeleev.rst +++ b/docs/source/api/mendeleev.mendeleev.rst @@ -4,11 +4,6 @@ .. automodule:: mendeleev.mendeleev - - - - - .. rubric:: Functions .. autosummary:: @@ -16,18 +11,7 @@ deltaN element get_all_elements + get_attribute_for_all_elements ids_to_attr isotope - - - - - - - - - - - - - + \ No newline at end of file diff --git a/docs/source/api/mendeleev.utils.rst b/docs/source/api/mendeleev.utils.rst index dde1e151..2c95cb39 100644 --- a/docs/source/api/mendeleev.utils.rst +++ b/docs/source/api/mendeleev.utils.rst @@ -4,11 +4,6 @@ .. automodule:: mendeleev.utils - - - - - .. rubric:: Functions .. autosummary:: @@ -17,16 +12,4 @@ coeffs n_effective render_rst_table - - - - - - - - - - - - - + \ No newline at end of file diff --git a/mendeleev/models.py b/mendeleev/models.py index 7b6b734a..36f3d9b2 100644 --- a/mendeleev/models.py +++ b/mendeleev/models.py @@ -1232,7 +1232,45 @@ class ScatteringFactor(Base): atomic_number (int): Atomic number energy (float): Energy in eV f1 (float): Scattering factor f1 - f1 (float): Scattering factor f2 + f2 (float): Scattering factor f2 + + :math:`f_1` and :math:`f_2` are the atomic (forward) scattering factors. + There are 500+ points on a uniform logarithmic mesh with points + added 0.1 eV above and below "sharp" absorption edges. + (Note: below 29 eV :math:`f_1` is set equal to -9999.) + The tabulated values of :math:`f_1` contain a relativistic, energy independent, + correction given by, :math:`Z^{*} = Z - (Z/82.5)^{2.37}`. + + The atomic photoabsorption cross section, :math:`\mu_a`, may be readily obtained + from the values of :math:`f_2` using the relation, + + .. math:: + + \mu_a = 2 \cdot r_0 \cdot \lambda \cdot f_2 + + where :math:`r_0` is the classical electron radius, and :math:`\lambda` is the wavelength. + + The index of refraction for a material with N atoms per unit volume + is calculated by, + + .. math:: + + n = 1 - N \cdot r_0 \cdot \lambda^2 \cdot (f_1 + i f_2)/(2\cdot\pi). + + These (semi-empirical) atomic scattering factors are based upon + photoabsorption measurements of elements in their elemental state. + The basic assumption is that condensed matter may be modeled as a + collection of non-interacting atoms. This assumption is in general + a good one for energies sufficiently far from absorption thresholds. + In the threshold regions, the specific chemical state is important + and direct experimental measurements must be made. + + These tables are based on a compilation of the available experimental + measurements and theoretical calculations. For many elements there is + little or no published data and in such cases it was necessary to + rely on theoretical calculations and interpolations across Z. + In order to improve the accuracy in the future considerably more + experimental measurements are needed. """ __tablename__ = "scattering_factors"